S-ethyl N-(8-tert-butyl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl)carbamothioate;S-ethyl N-[8-[2-(1,1-difluoroethyl)phenyl]-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]carbamothioate;S-ethyl N-[8-(3-fluoro-2-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]carbamothioate;bis(S-ethyl N-[8-(2-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]carbamothioate)

C93H91F3N20O5S10 — CID 159192078

IUPACS-ethyl N-(8-tert-butyl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl)carbamothioate;S-ethyl N-[8-[2-(1,1-difluoroethyl)phenyl]-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]carbamothioate;S-ethyl N-[8-(3-fluoro-2-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]carbamothioate;bis(S-ethyl N-[8-(2-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]carbamothioate)
SMILESCCSC(=O)Nc1nc2c(s1)-c1nc(-c3cccc(F)c3C)ncc1CC2.CCSC(=O)Nc1nc2c(s1)-c1nc(-c3ccccc3C(C)(F)F)ncc1CC2.CCSC(=O)Nc1nc2c(s1)-c1nc(-c3ccccc3C)ncc1CC2.CCSC(=O)Nc1nc2c(s1)-c1nc(-c3ccccc3C)ncc1CC2.CCSC(=O)Nc1nc2c(s1)-c1nc(C(C)(C)C)ncc1CC2
InChIInChI=1S/C20H18F2N4OS2.C19H17FN4OS2.2C19H18N4OS2.C16H20N4OS2/c1-3-28-19(27)26-18-24-14-9-8-11-10-23-17(25-15(11)16(14)29-18)12-6-4-5-7-13(12)20(2,21)22;1-3-26-19(25)24-18-22-14-8-7-11-9-21-17(23-15(11)16(14)27-18)12-5-4-6-13(20)10(12)2;2*1-3-25-19(24)23-18-21-14-9-8-12-10-20-17(22-15(12)16(14)26-18)13-7-5-4-6-11(13)2;1-5-22-15(21)20-14-18-10-7-6-9-8-17-13(16(2,3)4)19-11(9)12(10)23-14/h4-7,10H,3,8-9H2,1-2H3,(H,24,26,27);4-6,9H,3,7-8H2,1-2H3,(H,22,24,25);2*4-7,10H,3,8-9H2,1-2H3,(H,21,23,24);8H,5-7H2,1-4H3,(H,18,20,21)
InChIKeyKOFDUWATXSPOHB-UHFFFAOYSA-N
MW1946.55 g/mol
LogP25.06
Rot. Bonds15

About S-ethyl N-(8-tert-butyl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl)carbamothioate;S-ethyl N-[8-[2-(1,1-difluoroethyl)phenyl]-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]carbamothioate;S-ethyl N-[8-(3-fluoro-2-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]carbamothioate;bis(S-ethyl N-[8-(2-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]carbamothioate)

S-ethyl N-(8-tert-butyl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl)carbamothioate;S-ethyl N-[8-[2-(1,1-difluoroethyl)phenyl]-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]carbamothioate;S-ethyl N-[8-(3-fluoro-2-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]carbamothioate;bis(S-ethyl N-[8-(2-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]carbamothioate) (PubChem CID 159192078) has the molecular formula C93H91F3N20O5S10 and a molecular weight of 1946.55 g/mol. Its IUPAC name is S-ethyl N-(8-tert-butyl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl)carbamothioate;S-ethyl N-[8-[2-(1,1-difluoroethyl)phenyl]-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]carbamothioate;S-ethyl N-[8-(3-fluoro-2-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]carbamothioate;bis(S-ethyl N-[8-(2-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]carbamothioate).

Molecular Properties

Compound NameS-ethyl N-(8-tert-butyl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl)carbamothioate;S-ethyl N-[8-[2-(1,1-difluoroethyl)phenyl]-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]carbamothioate;S-ethyl N-[8-(3-fluoro-2-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]carbamothioate;bis(S-ethyl N-[8-(2-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]carbamothioate)
PubChem CID159192078
Molecular FormulaC93H91F3N20O5S10
Molecular Weight1946.55 g/mol
Exact Mass1944.46
IUPAC NameS-ethyl N-(8-tert-butyl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl)carbamothioate;S-ethyl N-[8-[2-(1,1-difluoroethyl)phenyl]-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]carbamothioate;S-ethyl N-[8-(3-fluoro-2-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]carbamothioate;bis(S-ethyl N-[8-(2-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]carbamothioate)
SMILESCCSC(=O)Nc1nc2c(s1)-c1nc(-c3cccc(F)c3C)ncc1CC2.CCSC(=O)Nc1nc2c(s1)-c1nc(-c3ccccc3C(C)(F)F)ncc1CC2.CCSC(=O)Nc1nc2c(s1)-c1nc(-c3ccccc3C)ncc1CC2.CCSC(=O)Nc1nc2c(s1)-c1nc(-c3ccccc3C)ncc1CC2.CCSC(=O)Nc1nc2c(s1)-c1nc(C(C)(C)C)ncc1CC2
InChIInChI=1S/C20H18F2N4OS2.C19H17FN4OS2.2C19H18N4OS2.C16H20N4OS2/c1-3-28-19(27)26-18-24-14-9-8-11-10-23-17(25-15(11)16(14)29-18)12-6-4-5-7-13(12)20(2,21)22;1-3-26-19(25)24-18-22-14-8-7-11-9-21-17(23-15(11)16(14)27-18)12-5-4-6-13(20)10(12)2;2*1-3-25-19(24)23-18-21-14-9-8-12-10-20-17(22-15(12)16(14)26-18)13-7-5-4-6-11(13)2;1-5-22-15(21)20-14-18-10-7-6-9-8-17-13(16(2,3)4)19-11(9)12(10)23-14/h4-7,10H,3,8-9H2,1-2H3,(H,24,26,27);4-6,9H,3,7-8H2,1-2H3,(H,22,24,25);2*4-7,10H,3,8-9H2,1-2H3,(H,21,23,24);8H,5-7H2,1-4H3,(H,18,20,21)
InChIKeyKOFDUWATXSPOHB-UHFFFAOYSA-N
XLogP25.06
TPSA338.85 Ų
H-Bond Donors5
H-Bond Acceptors30
Rotatable Bonds15
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001946.55
LogP ≤ 525.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-ethyl N-(8-tert-butyl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl)carbamothioate;S-ethyl N-[8-[2-(1,1-difluoroethyl)phenyl]-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]carbamothioate;S-ethyl N-[8-(3-fluoro-2-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]carbamothioate;bis(S-ethyl N-[8-(2-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]carbamothioate) with MolForge

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Related Compounds

N-(8-tert-butyl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinolin-2-yl)acetamide;N-[8-[2-(1,1-difluoroethyl)phenyl]-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]acetamide;N-[8-(3-fluoro-2-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]acetamide;bis(N-[8-(2-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]acetamide)
CID 158936616
8-Tert-butyl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-amine;8-[2-(1,1-difluoroethyl)phenyl]-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-amine;8-(3-fluoro-2-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-amine;bis(8-(2-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-amine)
CID 159449508

Frequently Asked Questions

What is the IUPAC name of S-ethyl N-(8-tert-butyl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl)carbamothioate;S-ethyl N-[8-[2-(1,1-difluoroethyl)phenyl]-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]carbamothioate;S-ethyl N-[8-(3-fluoro-2-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]carbamothioate;bis(S-ethyl N-[8-(2-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]carbamothioate)?
The IUPAC name of S-ethyl N-(8-tert-butyl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl)carbamothioate;S-ethyl N-[8-[2-(1,1-difluoroethyl)phenyl]-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]carbamothioate;S-ethyl N-[8-(3-fluoro-2-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]carbamothioate;bis(S-ethyl N-[8-(2-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]carbamothioate) (CID 159192078) is S-ethyl N-(8-tert-butyl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl)carbamothioate;S-ethyl N-[8-[2-(1,1-difluoroethyl)phenyl]-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]carbamothioate;S-ethyl N-[8-(3-fluoro-2-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]carbamothioate;bis(S-ethyl N-[8-(2-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]carbamothioate).
What is the SMILES notation for S-ethyl N-(8-tert-butyl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl)carbamothioate;S-ethyl N-[8-[2-(1,1-difluoroethyl)phenyl]-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]carbamothioate;S-ethyl N-[8-(3-fluoro-2-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]carbamothioate;bis(S-ethyl N-[8-(2-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]carbamothioate)?
The canonical SMILES for S-ethyl N-(8-tert-butyl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl)carbamothioate;S-ethyl N-[8-[2-(1,1-difluoroethyl)phenyl]-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]carbamothioate;S-ethyl N-[8-(3-fluoro-2-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]carbamothioate;bis(S-ethyl N-[8-(2-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]carbamothioate) is CCSC(=O)Nc1nc2c(s1)-c1nc(-c3cccc(F)c3C)ncc1CC2.CCSC(=O)Nc1nc2c(s1)-c1nc(-c3ccccc3C(C)(F)F)ncc1CC2.CCSC(=O)Nc1nc2c(s1)-c1nc(-c3ccccc3C)ncc1CC2.CCSC(=O)Nc1nc2c(s1)-c1nc(-c3ccccc3C)ncc1CC2.CCSC(=O)Nc1nc2c(s1)-c1nc(C(C)(C)C)ncc1CC2.
What is the InChIKey of S-ethyl N-(8-tert-butyl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl)carbamothioate;S-ethyl N-[8-[2-(1,1-difluoroethyl)phenyl]-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]carbamothioate;S-ethyl N-[8-(3-fluoro-2-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]carbamothioate;bis(S-ethyl N-[8-(2-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]carbamothioate)?
The InChIKey is KOFDUWATXSPOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4OS2.C19H17FN4OS2.2C19H18N4OS2.C16H20N4OS2/c1-3-28-19(27)26-18-24-14-9-8-11-10-23-17(25-15(11)16(14)29-18)12-6-4-5-7-13(12)20(2,21)22;1-3-26-19(25)24-18-22-14-8-7-11-9-21-17(23-15(11)16(14)27-18)12-5-4-6-13(20)10(12)2;2*1-3-25-19(24)23-18-21-14-9-8-12-10-20-17(22-15(12)16(14)26-18)13-7-5-4-6-11(13)2;1-5-22-15(21)20-14-18-10-7-6-9-8-17-13(16(2,3)4)19-11(9)12(10)23-14/h4-7,10H,3,8-9H2,1-2H3,(H,24,26,27);4-6,9H,3,7-8H2,1-2H3,(H,22,24,25);2*4-7,10H,3,8-9H2,1-2H3,(H,21,23,24);8H,5-7H2,1-4H3,(H,18,20,21).
What are the key properties of S-ethyl N-(8-tert-butyl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl)carbamothioate;S-ethyl N-[8-[2-(1,1-difluoroethyl)phenyl]-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]carbamothioate;S-ethyl N-[8-(3-fluoro-2-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]carbamothioate;bis(S-ethyl N-[8-(2-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]carbamothioate)?
S-ethyl N-(8-tert-butyl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl)carbamothioate;S-ethyl N-[8-[2-(1,1-difluoroethyl)phenyl]-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]carbamothioate;S-ethyl N-[8-(3-fluoro-2-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]carbamothioate;bis(S-ethyl N-[8-(2-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]carbamothioate) has a molecular weight of 1946.55 g/mol, XLogP of 25.06, 15 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl N-(8-tert-butyl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl)carbamothioate;S-ethyl N-[8-[2-(1,1-difluoroethyl)phenyl]-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]carbamothioate;S-ethyl N-[8-(3-fluoro-2-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]carbamothioate;bis(S-ethyl N-[8-(2-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]carbamothioate) is sourced from PubChem (CID 159192078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).