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

C19H17ClN4O4S2 — CID 18561095

IUPAC4-chloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2nnc(NC(=O)c3ccc(Cl)cc3)s2)c1
InChIInChI=1S/C19H17ClN4O4S2/c1-27-13-7-8-15(28-2)14(9-13)21-16(25)10-29-19-24-23-18(30-19)22-17(26)11-3-5-12(20)6-4-11/h3-9H,10H2,1-2H3,(H,21,25)(H,22,23,26)
InChIKeyZLKGKPJKNDQOCG-UHFFFAOYSA-N
MW464.96 g/mol
LogP4.19
Rot. Bonds8

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

4-chloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 18561095) has the molecular formula C19H17ClN4O4S2 and a molecular weight of 464.96 g/mol. Its IUPAC name is 4-chloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID18561095
Molecular FormulaC19H17ClN4O4S2
Molecular Weight464.96 g/mol
Exact Mass464.04
IUPAC Name4-chloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2nnc(NC(=O)c3ccc(Cl)cc3)s2)c1
InChIInChI=1S/C19H17ClN4O4S2/c1-27-13-7-8-15(28-2)14(9-13)21-16(25)10-29-19-24-23-18(30-19)22-17(26)11-3-5-12(20)6-4-11/h3-9H,10H2,1-2H3,(H,21,25)(H,22,23,26)
InChIKeyZLKGKPJKNDQOCG-UHFFFAOYSA-N
XLogP4.19
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.96
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

5-chloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
CID 40833094
2,5-dichloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40833497
3-chloro-N-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40832549
N-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
CID 40833393
N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-difluorobenzamide
CID 40833039
5-bromo-2-chloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 44956852
N-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 980224
N-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 7940124
N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide
CID 121030159
3-(2-chlorophenyl)-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide
CID 44956826
N-(2,5-dimethoxyphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7754038
N-(2,5-dimethoxyphenyl)-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 30084618

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 18561095) is 4-chloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is COc1ccc(OC)c(NC(=O)CSc2nnc(NC(=O)c3ccc(Cl)cc3)s2)c1.
What is the InChIKey of 4-chloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is ZLKGKPJKNDQOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O4S2/c1-27-13-7-8-15(28-2)14(9-13)21-16(25)10-29-19-24-23-18(30-19)22-17(26)11-3-5-12(20)6-4-11/h3-9H,10H2,1-2H3,(H,21,25)(H,22,23,26).
What are the key properties of 4-chloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
4-chloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 464.96 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 18561095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).