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

C20H19ClN4O5S2 — CID 40833094

IUPAC5-chloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2nnc(NC(=O)c3cc(Cl)ccc3OC)s2)c1
InChIInChI=1S/C20H19ClN4O5S2/c1-28-12-5-7-16(30-3)14(9-12)22-17(26)10-31-20-25-24-19(32-20)23-18(27)13-8-11(21)4-6-15(13)29-2/h4-9H,10H2,1-3H3,(H,22,26)(H,23,24,27)
InChIKeyIWZNSYZKXUNICB-UHFFFAOYSA-N
MW494.98 g/mol
LogP4.20
Rot. Bonds9

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

5-chloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide (PubChem CID 40833094) has the molecular formula C20H19ClN4O5S2 and a molecular weight of 494.98 g/mol. Its IUPAC name is 5-chloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-chloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
PubChem CID40833094
Molecular FormulaC20H19ClN4O5S2
Molecular Weight494.98 g/mol
Exact Mass494.05
IUPAC Name5-chloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2nnc(NC(=O)c3cc(Cl)ccc3OC)s2)c1
InChIInChI=1S/C20H19ClN4O5S2/c1-28-12-5-7-16(30-3)14(9-12)22-17(26)10-31-20-25-24-19(32-20)23-18(27)13-8-11(21)4-6-15(13)29-2/h4-9H,10H2,1-3H3,(H,22,26)(H,23,24,27)
InChIKeyIWZNSYZKXUNICB-UHFFFAOYSA-N
XLogP4.20
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.98
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

2,5-dichloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40833497
4-chloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 18561095
5-bromo-2-chloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 44956852
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
5-chloro-2-methoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100530148
5-chloro-2-methoxy-N-[5-[2-oxo-2-[[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3469392
N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide
CID 42448322
5-chloro-2-methoxy-N'-[2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]benzohydrazide
CID 16538800

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide?
The IUPAC name of 5-chloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide (CID 40833094) is 5-chloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide.
What is the SMILES notation for 5-chloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide?
The canonical SMILES for 5-chloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide is COc1ccc(OC)c(NC(=O)CSc2nnc(NC(=O)c3cc(Cl)ccc3OC)s2)c1.
What is the InChIKey of 5-chloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide?
The InChIKey is IWZNSYZKXUNICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O5S2/c1-28-12-5-7-16(30-3)14(9-12)22-17(26)10-31-20-25-24-19(32-20)23-18(27)13-8-11(21)4-6-15(13)29-2/h4-9H,10H2,1-3H3,(H,22,26)(H,23,24,27).
What are the key properties of 5-chloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide?
5-chloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide has a molecular weight of 494.98 g/mol, XLogP of 4.20, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 40833094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).