3-chloro-7-(1,3-thiazol-5-ylsulfanylamino)-1H-indole-4-carbonitrile

C12H7ClN4S2 — CID 170949538

IUPAC3-chloro-7-(1,3-thiazol-5-ylsulfanylamino)-1H-indole-4-carbonitrile
SMILESN#Cc1ccc(NSc2cncs2)c2[nH]cc(Cl)c12
InChIInChI=1S/C12H7ClN4S2/c13-8-4-16-12-9(2-1-7(3-14)11(8)12)17-19-10-5-15-6-18-10/h1-2,4-6,16-17H
InChIKeyNCQSRGSUCCECTC-UHFFFAOYSA-N
MW306.80 g/mol
LogP4.27
Rot. Bonds3

About 3-chloro-7-(1,3-thiazol-5-ylsulfanylamino)-1H-indole-4-carbonitrile

3-chloro-7-(1,3-thiazol-5-ylsulfanylamino)-1H-indole-4-carbonitrile (PubChem CID 170949538) has the molecular formula C12H7ClN4S2 and a molecular weight of 306.80 g/mol. Its IUPAC name is 3-chloro-7-(1,3-thiazol-5-ylsulfanylamino)-1H-indole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-7-(1,3-thiazol-5-ylsulfanylamino)-1H-indole-4-carbonitrile
PubChem CID170949538
Molecular FormulaC12H7ClN4S2
Molecular Weight306.80 g/mol
Exact Mass305.98
IUPAC Name3-chloro-7-(1,3-thiazol-5-ylsulfanylamino)-1H-indole-4-carbonitrile
SMILESN#Cc1ccc(NSc2cncs2)c2[nH]cc(Cl)c12
InChIInChI=1S/C12H7ClN4S2/c13-8-4-16-12-9(2-1-7(3-14)11(8)12)17-19-10-5-15-6-18-10/h1-2,4-6,16-17H
InChIKeyNCQSRGSUCCECTC-UHFFFAOYSA-N
XLogP4.27
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.80
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-(1,3-thiazol-5-ylsulfanylamino)-4-(trifluoromethyl)-1H-indole-3-carbonitrile
CID 170949820
3-chloro-7-(1,2-thiazol-4-ylsulfanylamino)-1H-indole-4-carbonitrile
CID 170949577
4-chloro-7-(1,3-oxazol-5-ylsulfanylamino)-1H-indole-3-carbonitrile
CID 170949623
2-[7-(1,3-thiazol-5-ylsulfanylamino)-1H-indol-3-yl]acetonitrile
CID 170949403
7-[(2-ethyl-1,3-thiazol-5-yl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
CID 170949685
4-amino-N-(3-chloro-4-cyano-1H-indol-7-yl)benzenesulfonamide
CID 11175421
4-methyl-7-(1,2-thiazol-4-ylsulfanylamino)-1H-indole-3-carbonitrile
CID 170949637
7-[(5-bromo-1,3-thiazol-2-yl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
CID 170949865
4-methyl-7-[[2-(2-methylsulfinylethyl)-1,3-thiazol-5-yl]sulfanylamino]-1H-indole-3-carbonitrile
CID 172572624
7-(1,2-thiazol-4-ylsulfanylamino)-4-(trifluoromethyl)-1H-indole-3-carbonitrile
CID 170949380
4-(difluoromethyl)-7-[(5-fluorothiophen-2-yl)sulfanylamino]-1H-indole-3-carbonitrile;ethane
CID 177318942
4-fluoro-7-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanylamino]-1H-indole-3-carbonitrile
CID 170949453

Frequently Asked Questions

What is the IUPAC name of 3-chloro-7-(1,3-thiazol-5-ylsulfanylamino)-1H-indole-4-carbonitrile?
The IUPAC name of 3-chloro-7-(1,3-thiazol-5-ylsulfanylamino)-1H-indole-4-carbonitrile (CID 170949538) is 3-chloro-7-(1,3-thiazol-5-ylsulfanylamino)-1H-indole-4-carbonitrile.
What is the SMILES notation for 3-chloro-7-(1,3-thiazol-5-ylsulfanylamino)-1H-indole-4-carbonitrile?
The canonical SMILES for 3-chloro-7-(1,3-thiazol-5-ylsulfanylamino)-1H-indole-4-carbonitrile is N#Cc1ccc(NSc2cncs2)c2[nH]cc(Cl)c12.
What is the InChIKey of 3-chloro-7-(1,3-thiazol-5-ylsulfanylamino)-1H-indole-4-carbonitrile?
The InChIKey is NCQSRGSUCCECTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN4S2/c13-8-4-16-12-9(2-1-7(3-14)11(8)12)17-19-10-5-15-6-18-10/h1-2,4-6,16-17H.
What are the key properties of 3-chloro-7-(1,3-thiazol-5-ylsulfanylamino)-1H-indole-4-carbonitrile?
3-chloro-7-(1,3-thiazol-5-ylsulfanylamino)-1H-indole-4-carbonitrile has a molecular weight of 306.80 g/mol, XLogP of 4.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-7-(1,3-thiazol-5-ylsulfanylamino)-1H-indole-4-carbonitrile is sourced from PubChem (CID 170949538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).