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

C14H12ClFN4O2S2 — CID 1462681

IUPACN-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
SMILESO=C(CSc1nnc(NC(=O)C2CC2)s1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H12ClFN4O2S2/c15-9-5-8(3-4-10(9)16)17-11(21)6-23-14-20-19-13(24-14)18-12(22)7-1-2-7/h3-5,7H,1-2,6H2,(H,17,21)(H,18,19,22)
InChIKeyVPYIYQSJVVTTEW-UHFFFAOYSA-N
MW386.86 g/mol
LogP3.41
Rot. Bonds6

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

N-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide (PubChem CID 1462681) has the molecular formula C14H12ClFN4O2S2 and a molecular weight of 386.86 g/mol. Its IUPAC name is N-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
PubChem CID1462681
Molecular FormulaC14H12ClFN4O2S2
Molecular Weight386.86 g/mol
Exact Mass386.01
IUPAC NameN-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
SMILESO=C(CSc1nnc(NC(=O)C2CC2)s1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H12ClFN4O2S2/c15-9-5-8(3-4-10(9)16)17-11(21)6-23-14-20-19-13(24-14)18-12(22)7-1-2-7/h3-5,7H,1-2,6H2,(H,17,21)(H,18,19,22)
InChIKeyVPYIYQSJVVTTEW-UHFFFAOYSA-N
XLogP3.41
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.86
LogP ≤ 53.41
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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Related Compounds

N-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
CID 1462674
2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 33042666
N-[5-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide
CID 3220489
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 3424280
5-cyclopropyl-N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide
CID 121030030
N-(3,4-dichlorophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23821210
N-[5-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-butylcyclohexane-1-carboxamide
CID 40833321
4-butyl-N-[5-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide
CID 44956893
1-(4-chlorophenyl)-N-[5-[3-(3,4-dichloroanilino)-3-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 17308382
N-[5-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 3220484
N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 40833307
5-chloro-N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
CID 44956753

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide (CID 1462681) is N-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide is O=C(CSc1nnc(NC(=O)C2CC2)s1)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide?
The InChIKey is VPYIYQSJVVTTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN4O2S2/c15-9-5-8(3-4-10(9)16)17-11(21)6-23-14-20-19-13(24-14)18-12(22)7-1-2-7/h3-5,7H,1-2,6H2,(H,17,21)(H,18,19,22).
What are the key properties of N-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide?
N-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide has a molecular weight of 386.86 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 1462681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).