2-chloro-N-[5-[(2-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide

C17H11ClN4OS2 — CID 1315651

IUPAC2-chloro-N-[5-[(2-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESN#Cc1ccccc1CSc1nnc(NC(=O)c2ccccc2Cl)s1
InChIInChI=1S/C17H11ClN4OS2/c18-14-8-4-3-7-13(14)15(23)20-16-21-22-17(25-16)24-10-12-6-2-1-5-11(12)9-19/h1-8H,10H2,(H,20,21,23)
InChIKeyPQOLMWMHZHWTNP-UHFFFAOYSA-N
MW386.89 g/mol
LogP4.61
Rot. Bonds5

About 2-chloro-N-[5-[(2-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide

2-chloro-N-[5-[(2-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 1315651) has the molecular formula C17H11ClN4OS2 and a molecular weight of 386.89 g/mol. Its IUPAC name is 2-chloro-N-[5-[(2-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[5-[(2-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID1315651
Molecular FormulaC17H11ClN4OS2
Molecular Weight386.89 g/mol
Exact Mass386.01
IUPAC Name2-chloro-N-[5-[(2-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESN#Cc1ccccc1CSc1nnc(NC(=O)c2ccccc2Cl)s1
InChIInChI=1S/C17H11ClN4OS2/c18-14-8-4-3-7-13(14)15(23)20-16-21-22-17(25-16)24-10-12-6-2-1-5-11(12)9-19/h1-8H,10H2,(H,20,21,23)
InChIKeyPQOLMWMHZHWTNP-UHFFFAOYSA-N
XLogP4.61
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.89
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 18864326
N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide
CID 15944859
N-[5-[(3-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide
CID 1315525
2-chloro-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 836558
2-chloro-N-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 23889081
2,6-dichloro-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 112766939
2,4-dichloro-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 42805391
N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 4710883
3,6-dichloro-N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
CID 3305835
3-(2-chlorophenyl)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 29456625
N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-propoxybenzamide
CID 18864546
1-N,2-N-bis(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzene-1,2-dicarboxamide
CID 3636543

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-[(2-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[5-[(2-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 1315651) is 2-chloro-N-[5-[(2-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[5-[(2-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[5-[(2-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is N#Cc1ccccc1CSc1nnc(NC(=O)c2ccccc2Cl)s1.
What is the InChIKey of 2-chloro-N-[5-[(2-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is PQOLMWMHZHWTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN4OS2/c18-14-8-4-3-7-13(14)15(23)20-16-21-22-17(25-16)24-10-12-6-2-1-5-11(12)9-19/h1-8H,10H2,(H,20,21,23).
What are the key properties of 2-chloro-N-[5-[(2-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
2-chloro-N-[5-[(2-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 386.89 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-[(2-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 1315651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).