7-chloro-N-(2-ethylphenyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide

C19H14ClN3O2S2 — CID 50760474

IUPAC7-chloro-N-(2-ethylphenyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
SMILESCCc1ccccc1NC(=O)c1sc(=S)n2c1[nH]c(=O)c1cc(Cl)ccc12
InChIInChI=1S/C19H14ClN3O2S2/c1-2-10-5-3-4-6-13(10)21-18(25)15-16-22-17(24)12-9-11(20)7-8-14(12)23(16)19(26)27-15/h3-9H,2H2,1H3,(H,21,25)(H,22,24)
InChIKeyCYTOZXSQOUTZJP-UHFFFAOYSA-N
MW415.93 g/mol
LogP5.04
Rot. Bonds3

About 7-chloro-N-(2-ethylphenyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide

7-chloro-N-(2-ethylphenyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide (PubChem CID 50760474) has the molecular formula C19H14ClN3O2S2 and a molecular weight of 415.93 g/mol. Its IUPAC name is 7-chloro-N-(2-ethylphenyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide.

Molecular Properties

Compound Name7-chloro-N-(2-ethylphenyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
PubChem CID50760474
Molecular FormulaC19H14ClN3O2S2
Molecular Weight415.93 g/mol
Exact Mass415.02
IUPAC Name7-chloro-N-(2-ethylphenyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
SMILESCCc1ccccc1NC(=O)c1sc(=S)n2c1[nH]c(=O)c1cc(Cl)ccc12
InChIInChI=1S/C19H14ClN3O2S2/c1-2-10-5-3-4-6-13(10)21-18(25)15-16-22-17(24)12-9-11(20)7-8-14(12)23(16)19(26)27-15/h3-9H,2H2,1H3,(H,21,25)(H,22,24)
InChIKeyCYTOZXSQOUTZJP-UHFFFAOYSA-N
XLogP5.04
TPSA66.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.93
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-chloro-5-oxo-N-phenyl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
CID 50760511
methyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate
CID 50760569
7-methyl-5-oxo-N-prop-2-enyl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
CID 50761641
5-oxo-8-N-(4-phenylbutan-2-yl)-3-N-propan-2-yl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide
CID 22588325
7-chloro-N-(2-ethylphenyl)-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide
CID 71591478
N-(2-ethylphenyl)-8-oxo-3-sulfanylidene-12,14-dioxa-4-thia-2,7-diazatetracyclo[7.7.0.02,6.011,15]hexadec-5-ene-5-carboxamide
CID 75544464
5-chloro-N-(2-ethylphenyl)thiophene-2-carboxamide
CID 7750910
N-(2-ethylphenyl)-2-oxo-1H-quinoline-4-carboxamide
CID 6456887
1-N,2-N-bis(2-ethylphenyl)benzene-1,2-dicarboxamide
CID 4151337
2,6-dichloro-N-(2-ethylphenyl)pyridine-4-carboxamide
CID 26208762
N-(2-ethylphenyl)-3-methylthiophene-2-carboxamide
CID 8839481
2,5-dichloro-N-[2-(hydroxymethyl)phenyl]benzamide
CID 61497828

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-(2-ethylphenyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide?
The IUPAC name of 7-chloro-N-(2-ethylphenyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide (CID 50760474) is 7-chloro-N-(2-ethylphenyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide.
What is the SMILES notation for 7-chloro-N-(2-ethylphenyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide?
The canonical SMILES for 7-chloro-N-(2-ethylphenyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide is CCc1ccccc1NC(=O)c1sc(=S)n2c1[nH]c(=O)c1cc(Cl)ccc12.
What is the InChIKey of 7-chloro-N-(2-ethylphenyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide?
The InChIKey is CYTOZXSQOUTZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O2S2/c1-2-10-5-3-4-6-13(10)21-18(25)15-16-22-17(24)12-9-11(20)7-8-14(12)23(16)19(26)27-15/h3-9H,2H2,1H3,(H,21,25)(H,22,24).
What are the key properties of 7-chloro-N-(2-ethylphenyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide?
7-chloro-N-(2-ethylphenyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide has a molecular weight of 415.93 g/mol, XLogP of 5.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-(2-ethylphenyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide is sourced from PubChem (CID 50760474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).