(E)-N-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C23H23ClN4O6S2 — CID 44956528

About (E)-N-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

(E)-N-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 44956528) has the molecular formula C23H23ClN4O6S2 and a molecular weight of 551.05 g/mol. Its IUPAC name is (E)-N-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
• PubChem CID: 44956528
• Molecular Formula: C23H23ClN4O6S2
• Molecular Weight: 551.05 g/mol
• Exact Mass: 550.07
• IUPAC Name: (E)-N-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
• SMILES: COc1ccc(Cl)cc1NC(=O)CSc1nnc(NC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)s1
• InChI: InChI=1S/C23H23ClN4O6S2/c1-31-16-7-6-14(24)11-15(16)25-20(30)12-35-23-28-27-22(36-23)26-19(29)8-5-13-9-17(32-2)21(34-4)18(10-13)33-3/h5-11H,12H2,1-4H3,(H,25,30)(H,26,27,29)/b8-5+
• InChIKey: CBHZCVHXDLKGDC-VMPITWQZSA-N
• XLogP: 4.61
• TPSA: 120.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.05
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-N-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 44956528) is (E)-N-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1ccc(Cl)cc1NC(=O)CSc1nnc(NC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)s1.

What is the InChIKey of (E)-N-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?

The InChIKey is CBHZCVHXDLKGDC-VMPITWQZSA-N. The full InChI is InChI=1S/C23H23ClN4O6S2/c1-31-16-7-6-14(24)11-15(16)25-20(30)12-35-23-28-27-22(36-23)26-19(29)8-5-13-9-17(32-2)21(34-4)18(10-13)33-3/h5-11H,12H2,1-4H3,(H,25,30)(H,26,27,29)/b8-5+.

What are the key properties of (E)-N-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?

(E)-N-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 551.05 g/mol, XLogP of 4.61, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 44956528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).