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

C13H12ClN3OS2 — CID 42805599

IUPAC3-chloro-N-[5-(cyclopropylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(SCC2CC2)s1)c1cccc(Cl)c1
InChIInChI=1S/C13H12ClN3OS2/c14-10-3-1-2-9(6-10)11(18)15-12-16-17-13(20-12)19-7-8-4-5-8/h1-3,6,8H,4-5,7H2,(H,15,16,18)
InChIKeyWFPAXRFQLVNVDN-UHFFFAOYSA-N
MW325.85 g/mol
LogP3.95
Rot. Bonds5

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

3-chloro-N-[5-(cyclopropylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 42805599) has the molecular formula C13H12ClN3OS2 and a molecular weight of 325.85 g/mol. Its IUPAC name is 3-chloro-N-[5-(cyclopropylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[5-(cyclopropylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID42805599
Molecular FormulaC13H12ClN3OS2
Molecular Weight325.85 g/mol
Exact Mass325.01
IUPAC Name3-chloro-N-[5-(cyclopropylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(SCC2CC2)s1)c1cccc(Cl)c1
InChIInChI=1S/C13H12ClN3OS2/c14-10-3-1-2-9(6-10)11(18)15-12-16-17-13(20-12)19-7-8-4-5-8/h1-3,6,8H,4-5,7H2,(H,15,16,18)
InChIKeyWFPAXRFQLVNVDN-UHFFFAOYSA-N
XLogP3.95
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.85
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-chloro-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3357173
3-chloro-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 18864455
3-chloro-N-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride
CID 171668668
3-chloro-N-[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3318891
3-chloro-N-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 42805458
3-chloro-N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40832522
3-chloro-N-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40832549
N-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide
CID 44957852
3-chloro-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 51721207
3-bromo-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 44957743
N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-iodobenzamide
CID 100514658
N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 4710883

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-(cyclopropylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 3-chloro-N-[5-(cyclopropylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 42805599) is 3-chloro-N-[5-(cyclopropylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[5-(cyclopropylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 3-chloro-N-[5-(cyclopropylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1nnc(SCC2CC2)s1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[5-(cyclopropylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is WFPAXRFQLVNVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3OS2/c14-10-3-1-2-9(6-10)11(18)15-12-16-17-13(20-12)19-7-8-4-5-8/h1-3,6,8H,4-5,7H2,(H,15,16,18).
What are the key properties of 3-chloro-N-[5-(cyclopropylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?
3-chloro-N-[5-(cyclopropylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 325.85 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[5-(cyclopropylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 42805599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).