2-[amino-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]methylidene]-3-oxobutanenitrile

C15H12ClN3OS2 — CID 3711776

IUPAC2-[amino-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]methylidene]-3-oxobutanenitrile
SMILESCC(=O)C(C#N)=C(N)SCc1csc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C15H12ClN3OS2/c1-9(20)13(6-17)14(18)21-7-12-8-22-15(19-12)10-2-4-11(16)5-3-10/h2-5,8H,7,18H2,1H3
InChIKeyYSBWTPHSHRLKRW-UHFFFAOYSA-N
MW349.87 g/mol
LogP3.98
Rot. Bonds5

About 2-[amino-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]methylidene]-3-oxobutanenitrile

2-[amino-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]methylidene]-3-oxobutanenitrile (PubChem CID 3711776) has the molecular formula C15H12ClN3OS2 and a molecular weight of 349.87 g/mol. Its IUPAC name is 2-[amino-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]methylidene]-3-oxobutanenitrile.

Molecular Properties

Compound Name2-[amino-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]methylidene]-3-oxobutanenitrile
PubChem CID3711776
Molecular FormulaC15H12ClN3OS2
Molecular Weight349.87 g/mol
Exact Mass349.01
IUPAC Name2-[amino-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]methylidene]-3-oxobutanenitrile
SMILESCC(=O)C(C#N)=C(N)SCc1csc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C15H12ClN3OS2/c1-9(20)13(6-17)14(18)21-7-12-8-22-15(19-12)10-2-4-11(16)5-3-10/h2-5,8H,7,18H2,1H3
InChIKeyYSBWTPHSHRLKRW-UHFFFAOYSA-N
XLogP3.98
TPSA79.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.87
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-({[4-(4-Chlorophenyl)-1,3-thiazol-2-yl]methyl}thio)ethanohydrazide
CID 2821247
[4-(4-Chloro-phenyl)-thiazol-2-yl]-cyclopentylidene-acetonitrile
CID 742475
2-[4-(4-Chlorophenyl)-1,3-thiazol-2-yl]ethanethioamide
CID 2350672
N-(2-(2-(4-chlorophenyl)-1,3-thiazol-4-yl)ethyl)butanamide
CID 7518316
4-(4-Chlorophenyl)-2-methyl-1,3-thiazole
CID 698890
2-(4-Chlorophenyl)-1,3-thiazole-4-carbaldehyde
CID 2115215
2-(4-chlorophenyl)-N-methyl-1,3-thiazole-4-carboxamide
CID 1486898
(2E,4E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile
CID 1549335
2-[4-(4-Chlorophenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile
CID 329187
(2E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2-methylphenyl)prop-2-enenitrile
CID 5291044
Thiazole, 2-(p-chlorophenyl)-4-methyl-
CID 551909
2-[(E)-3-(4-chlorophenyl)-3-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]prop-2-enylidene]propanedinitrile
CID 5715162

Frequently Asked Questions

What is the IUPAC name of 2-[amino-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]methylidene]-3-oxobutanenitrile?
The IUPAC name of 2-[amino-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]methylidene]-3-oxobutanenitrile (CID 3711776) is 2-[amino-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]methylidene]-3-oxobutanenitrile.
What is the SMILES notation for 2-[amino-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]methylidene]-3-oxobutanenitrile?
The canonical SMILES for 2-[amino-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]methylidene]-3-oxobutanenitrile is CC(=O)C(C#N)=C(N)SCc1csc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[amino-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]methylidene]-3-oxobutanenitrile?
The InChIKey is YSBWTPHSHRLKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3OS2/c1-9(20)13(6-17)14(18)21-7-12-8-22-15(19-12)10-2-4-11(16)5-3-10/h2-5,8H,7,18H2,1H3.
What are the key properties of 2-[amino-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]methylidene]-3-oxobutanenitrile?
2-[amino-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]methylidene]-3-oxobutanenitrile has a molecular weight of 349.87 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]methylidene]-3-oxobutanenitrile is sourced from PubChem (CID 3711776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).