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

C19H16Cl2N4O4S2 — CID 40833497

IUPAC2,5-dichloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2nnc(NC(=O)c3cc(Cl)ccc3Cl)s2)c1
InChIInChI=1S/C19H16Cl2N4O4S2/c1-28-11-4-6-15(29-2)14(8-11)22-16(26)9-30-19-25-24-18(31-19)23-17(27)12-7-10(20)3-5-13(12)21/h3-8H,9H2,1-2H3,(H,22,26)(H,23,24,27)
InChIKeyJBBBJRBEFKLEKM-UHFFFAOYSA-N
MW499.40 g/mol
LogP4.85
Rot. Bonds8

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

2,5-dichloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 40833497) has the molecular formula C19H16Cl2N4O4S2 and a molecular weight of 499.40 g/mol. Its IUPAC name is 2,5-dichloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2,5-dichloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID40833497
Molecular FormulaC19H16Cl2N4O4S2
Molecular Weight499.40 g/mol
Exact Mass498.00
IUPAC Name2,5-dichloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2nnc(NC(=O)c3cc(Cl)ccc3Cl)s2)c1
InChIInChI=1S/C19H16Cl2N4O4S2/c1-28-11-4-6-15(29-2)14(8-11)22-16(26)9-30-19-25-24-18(31-19)23-17(27)12-7-10(20)3-5-13(12)21/h3-8H,9H2,1-2H3,(H,22,26)(H,23,24,27)
InChIKeyJBBBJRBEFKLEKM-UHFFFAOYSA-N
XLogP4.85
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.40
LogP ≤ 54.85
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
5-bromo-2-chloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 44956852
4-chloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 18561095
5-chloro-N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
CID 44956753
N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-difluorobenzamide
CID 40833039
5-chloro-N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
CID 4094220
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]-2-methylpropanamide
CID 7940124
N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide
CID 42448322
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-[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
N-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
CID 40833393

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2,5-dichloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 40833497) is 2,5-dichloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2,5-dichloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2,5-dichloro-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)c3cc(Cl)ccc3Cl)s2)c1.
What is the InChIKey of 2,5-dichloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is JBBBJRBEFKLEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N4O4S2/c1-28-11-4-6-15(29-2)14(8-11)22-16(26)9-30-19-25-24-18(31-19)23-17(27)12-7-10(20)3-5-13(12)21/h3-8H,9H2,1-2H3,(H,22,26)(H,23,24,27).
What are the key properties of 2,5-dichloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
2,5-dichloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 499.40 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 40833497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).