ethane;methyl N-[3-[4-(4-bromophenyl)-2-phenylimino-1,3-thiazol-3-yl]propyl]carbamate

C22H26BrN3O2S — CID 142106126

IUPACethane;methyl N-[3-[4-(4-bromophenyl)-2-phenylimino-1,3-thiazol-3-yl]propyl]carbamate
SMILESCC.COC(=O)NCCCn1c(-c2ccc(Br)cc2)cs/c1=N\c1ccccc1
InChIInChI=1S/C20H20BrN3O2S.C2H6/c1-26-20(25)22-12-5-13-24-18(15-8-10-16(21)11-9-15)14-27-19(24)23-17-6-3-2-4-7-17;1-2/h2-4,6-11,14H,5,12-13H2,1H3,(H,22,25);1-2H3/b23-19-;
InChIKeyGWJMWLBRJOREBI-PDEWKSAASA-N
MW476.44 g/mol
LogP5.98
Rot. Bonds6

About ethane;methyl N-[3-[4-(4-bromophenyl)-2-phenylimino-1,3-thiazol-3-yl]propyl]carbamate

ethane;methyl N-[3-[4-(4-bromophenyl)-2-phenylimino-1,3-thiazol-3-yl]propyl]carbamate (PubChem CID 142106126) has the molecular formula C22H26BrN3O2S and a molecular weight of 476.44 g/mol. Its IUPAC name is ethane;methyl N-[3-[4-(4-bromophenyl)-2-phenylimino-1,3-thiazol-3-yl]propyl]carbamate.

Molecular Properties

Compound Nameethane;methyl N-[3-[4-(4-bromophenyl)-2-phenylimino-1,3-thiazol-3-yl]propyl]carbamate
PubChem CID142106126
Molecular FormulaC22H26BrN3O2S
Molecular Weight476.44 g/mol
Exact Mass475.09
IUPAC Nameethane;methyl N-[3-[4-(4-bromophenyl)-2-phenylimino-1,3-thiazol-3-yl]propyl]carbamate
SMILESCC.COC(=O)NCCCn1c(-c2ccc(Br)cc2)cs/c1=N\c1ccccc1
InChIInChI=1S/C20H20BrN3O2S.C2H6/c1-26-20(25)22-12-5-13-24-18(15-8-10-16(21)11-9-15)14-27-19(24)23-17-6-3-2-4-7-17;1-2/h2-4,6-11,14H,5,12-13H2,1H3,(H,22,25);1-2H3/b23-19-;
InChIKeyGWJMWLBRJOREBI-PDEWKSAASA-N
XLogP5.98
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.44
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

actinium;N-[3-[4-(4-bromophenyl)-2-phenylimino-1,3-thiazol-3-yl]propyl]-2-hydroxyacetamide
CID 20815393
tert-butyl N-[3-[4-(4-methoxyphenyl)-2-phenylimino-1,3-thiazol-3-yl]propyl]carbamate
CID 22351001
N-[3-[4-(4-cyanophenyl)-2-phenylimino-1,3-thiazol-3-yl]propyl]acetamide
CID 146088039
3-[4-(3-bromo-4-methoxyphenyl)-2-phenylimino-1,3-thiazol-3-yl]-N-propan-2-ylpropan-1-amine
CID 2131390
4-(4-fluorophenyl)-3-pentyl-N-phenyl-1,3-thiazol-2-imine
CID 3736483
N-(4-methoxyphenyl)-3-pentyl-4-phenyl-1,3-thiazol-2-imine
CID 18812697
2-bromo-N-[3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl]acetamide
CID 22350983
4-[[4-(4-bromophenyl)-2-phenylimino-1,3-thiazol-3-yl]methyl]benzenesulfonamide
CID 1042346
N-[2-[2-(3-chlorophenyl)imino-4-phenyl-1,3-thiazol-3-yl]ethyl]acetamide
CID 44761837
3-butyl-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine
CID 3479785
3-[4-(4-bromophenyl)-2-naphthalen-1-ylimino-1,3-thiazol-3-yl]propan-1-ol
CID 2268417
2-[4-(4-ethylphenyl)-2-phenylimino-1,3-thiazol-3-yl]ethanol
CID 4996936

Frequently Asked Questions

What is the IUPAC name of ethane;methyl N-[3-[4-(4-bromophenyl)-2-phenylimino-1,3-thiazol-3-yl]propyl]carbamate?
The IUPAC name of ethane;methyl N-[3-[4-(4-bromophenyl)-2-phenylimino-1,3-thiazol-3-yl]propyl]carbamate (CID 142106126) is ethane;methyl N-[3-[4-(4-bromophenyl)-2-phenylimino-1,3-thiazol-3-yl]propyl]carbamate.
What is the SMILES notation for ethane;methyl N-[3-[4-(4-bromophenyl)-2-phenylimino-1,3-thiazol-3-yl]propyl]carbamate?
The canonical SMILES for ethane;methyl N-[3-[4-(4-bromophenyl)-2-phenylimino-1,3-thiazol-3-yl]propyl]carbamate is CC.COC(=O)NCCCn1c(-c2ccc(Br)cc2)cs/c1=N\c1ccccc1.
What is the InChIKey of ethane;methyl N-[3-[4-(4-bromophenyl)-2-phenylimino-1,3-thiazol-3-yl]propyl]carbamate?
The InChIKey is GWJMWLBRJOREBI-PDEWKSAASA-N. The full InChI is InChI=1S/C20H20BrN3O2S.C2H6/c1-26-20(25)22-12-5-13-24-18(15-8-10-16(21)11-9-15)14-27-19(24)23-17-6-3-2-4-7-17;1-2/h2-4,6-11,14H,5,12-13H2,1H3,(H,22,25);1-2H3/b23-19-;.
What are the key properties of ethane;methyl N-[3-[4-(4-bromophenyl)-2-phenylimino-1,3-thiazol-3-yl]propyl]carbamate?
ethane;methyl N-[3-[4-(4-bromophenyl)-2-phenylimino-1,3-thiazol-3-yl]propyl]carbamate has a molecular weight of 476.44 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl N-[3-[4-(4-bromophenyl)-2-phenylimino-1,3-thiazol-3-yl]propyl]carbamate is sourced from PubChem (CID 142106126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).