(E)-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide

C22H21N3O3S — CID 6047012

About (E)-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide

(E)-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 6047012) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is (E)-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
• PubChem CID: 6047012
• Molecular Formula: C22H21N3O3S
• Molecular Weight: 407.50 g/mol
• Exact Mass: 407.13
• IUPAC Name: (E)-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
• SMILES: CC(C)Cc1ccc(-c2csc(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)n2)cc1
• InChI: InChI=1S/C22H21N3O3S/c1-15(2)12-17-6-9-18(10-7-17)20-14-29-22(23-20)24-21(26)11-8-16-4-3-5-19(13-16)25(27)28/h3-11,13-15H,12H2,1-2H3,(H,23,24,26)/b11-8+
• InChIKey: WDIYUNABTIPHSH-DHZHZOJOSA-N
• XLogP: 5.57
• TPSA: 85.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.50
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (E)-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide (CID 6047012) is (E)-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide.

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

The canonical SMILES for (E)-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide is CC(C)Cc1ccc(-c2csc(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)n2)cc1.

What is the InChIKey of (E)-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide?

The InChIKey is WDIYUNABTIPHSH-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-15(2)12-17-6-9-18(10-7-17)20-14-29-22(23-20)24-21(26)11-8-16-4-3-5-19(13-16)25(27)28/h3-11,13-15H,12H2,1-2H3,(H,23,24,26)/b11-8+.

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

(E)-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 407.50 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 6047012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).