(E)-N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-(3-fluorophenyl)prop-2-enamide

C30H26FN5O4S2 — CID 21358205

About (E)-N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-(3-fluorophenyl)prop-2-enamide

(E)-N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-(3-fluorophenyl)prop-2-enamide (PubChem CID 21358205) has the molecular formula C30H26FN5O4S2 and a molecular weight of 603.70 g/mol. Its IUPAC name is (E)-N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-(3-fluorophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-(3-fluorophenyl)prop-2-enamide
• PubChem CID: 21358205
• Molecular Formula: C30H26FN5O4S2
• Molecular Weight: 603.70 g/mol
• Exact Mass: 603.14
• IUPAC Name: (E)-N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-(3-fluorophenyl)prop-2-enamide
• SMILES: COc1cc(Nc2nc(N)c(-c3nc(-c4cccc(NC(=O)/C=C/c5cccc(F)c5)c4)cs3)s2)cc(OC)c1OC
• InChI: InChI=1S/C30H26FN5O4S2/c1-38-23-14-21(15-24(39-2)26(23)40-3)34-30-36-28(32)27(42-30)29-35-22(16-41-29)18-7-5-9-20(13-18)33-25(37)11-10-17-6-4-8-19(31)12-17/h4-16H,32H2,1-3H3,(H,33,37)(H,34,36)/b11-10+
• InChIKey: NSJWPSXPQDYLET-ZHACJKMWSA-N
• XLogP: 7.08
• TPSA: 120.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.70
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-(3-fluorophenyl)prop-2-enamide?

The IUPAC name of (E)-N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-(3-fluorophenyl)prop-2-enamide (CID 21358205) is (E)-N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-(3-fluorophenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-(3-fluorophenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-(3-fluorophenyl)prop-2-enamide is COc1cc(Nc2nc(N)c(-c3nc(-c4cccc(NC(=O)/C=C/c5cccc(F)c5)c4)cs3)s2)cc(OC)c1OC.

What is the InChIKey of (E)-N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-(3-fluorophenyl)prop-2-enamide?

The InChIKey is NSJWPSXPQDYLET-ZHACJKMWSA-N. The full InChI is InChI=1S/C30H26FN5O4S2/c1-38-23-14-21(15-24(39-2)26(23)40-3)34-30-36-28(32)27(42-30)29-35-22(16-41-29)18-7-5-9-20(13-18)33-25(37)11-10-17-6-4-8-19(31)12-17/h4-16H,32H2,1-3H3,(H,33,37)(H,34,36)/b11-10+.

What are the key properties of (E)-N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-(3-fluorophenyl)prop-2-enamide?

(E)-N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-(3-fluorophenyl)prop-2-enamide has a molecular weight of 603.70 g/mol, XLogP of 7.08, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-(3-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 21358205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).