N-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide

C14H13ClN4O2S2 — CID 1470644

IUPACN-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
SMILESO=C(CSc1nnc(NC(=O)C2CC2)s1)Nc1ccccc1Cl
InChIInChI=1S/C14H13ClN4O2S2/c15-9-3-1-2-4-10(9)16-11(20)7-22-14-19-18-13(23-14)17-12(21)8-5-6-8/h1-4,8H,5-7H2,(H,16,20)(H,17,18,21)
InChIKeyIXFFROMBPKKBJV-UHFFFAOYSA-N
MW368.87 g/mol
LogP3.27
Rot. Bonds6

About N-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide

N-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide (PubChem CID 1470644) has the molecular formula C14H13ClN4O2S2 and a molecular weight of 368.87 g/mol. Its IUPAC name is N-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
PubChem CID1470644
Molecular FormulaC14H13ClN4O2S2
Molecular Weight368.87 g/mol
Exact Mass368.02
IUPAC NameN-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
SMILESO=C(CSc1nnc(NC(=O)C2CC2)s1)Nc1ccccc1Cl
InChIInChI=1S/C14H13ClN4O2S2/c15-9-3-1-2-4-10(9)16-11(20)7-22-14-19-18-13(23-14)17-12(21)8-5-6-8/h1-4,8H,5-7H2,(H,16,20)(H,17,18,21)
InChIKeyIXFFROMBPKKBJV-UHFFFAOYSA-N
XLogP3.27
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.87
LogP ≤ 53.27
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide (CID 1470644) is N-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide is O=C(CSc1nnc(NC(=O)C2CC2)s1)Nc1ccccc1Cl.
What is the InChIKey of N-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide?
The InChIKey is IXFFROMBPKKBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O2S2/c15-9-3-1-2-4-10(9)16-11(20)7-22-14-19-18-13(23-14)17-12(21)8-5-6-8/h1-4,8H,5-7H2,(H,16,20)(H,17,18,21).
What are the key properties of N-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide?
N-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide has a molecular weight of 368.87 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 1470644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).