(E)-N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C25H25ClN4O5S — CID 17203704

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

(E)-N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 17203704) has the molecular formula C25H25ClN4O5S and a molecular weight of 529.02 g/mol. Its IUPAC name is (E)-N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
• PubChem CID: 17203704
• Molecular Formula: C25H25ClN4O5S
• Molecular Weight: 529.02 g/mol
• Exact Mass: 528.12
• IUPAC Name: (E)-N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
• SMILES: COc1cc(/C=C/C(=O)Nc2nnc(C3CC(=O)N(c4ccc(C)c(Cl)c4)C3)s2)cc(OC)c1OC
• InChI: InChI=1S/C25H25ClN4O5S/c1-14-5-7-17(12-18(14)26)30-13-16(11-22(30)32)24-28-29-25(36-24)27-21(31)8-6-15-9-19(33-2)23(35-4)20(10-15)34-3/h5-10,12,16H,11,13H2,1-4H3,(H,27,29,31)/b8-6+
• InChIKey: JKBGXTRALNEGHH-SOFGYWHQSA-N
• XLogP: 4.70
• TPSA: 102.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.02
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (E)-N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 17203704) is (E)-N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

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

The canonical SMILES for (E)-N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)Nc2nnc(C3CC(=O)N(c4ccc(C)c(Cl)c4)C3)s2)cc(OC)c1OC.

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

The InChIKey is JKBGXTRALNEGHH-SOFGYWHQSA-N. The full InChI is InChI=1S/C25H25ClN4O5S/c1-14-5-7-17(12-18(14)26)30-13-16(11-22(30)32)24-28-29-25(36-24)27-21(31)8-6-15-9-19(33-2)23(35-4)20(10-15)34-3/h5-10,12,16H,11,13H2,1-4H3,(H,27,29,31)/b8-6+.

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

(E)-N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 529.02 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 17203704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).