(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]prop-2-enamide

C23H21N3O2S2 — CID 41295095

About (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]prop-2-enamide

(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]prop-2-enamide (PubChem CID 41295095) has the molecular formula C23H21N3O2S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]prop-2-enamide
• PubChem CID: 41295095
• Molecular Formula: C23H21N3O2S2
• Molecular Weight: 435.57 g/mol
• Exact Mass: 435.11
• IUPAC Name: (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]prop-2-enamide
• SMILES: CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)N[C@@H]2CCSc3ccccc32)cs1
• InChI: InChI=1S/C23H21N3O2S2/c1-16(27)26(18-7-3-2-4-8-18)23-24-17(15-30-23)11-12-22(28)25-20-13-14-29-21-10-6-5-9-19(20)21/h2-12,15,20H,13-14H2,1H3,(H,25,28)/b12-11+/t20-/m1/s1
• InChIKey: JOTOIGPMKCXAAQ-YVNCXZRQSA-N
• XLogP: 5.19
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.57
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]prop-2-enamide?

The IUPAC name of (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]prop-2-enamide (CID 41295095) is (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]prop-2-enamide.

What is the SMILES notation for (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]prop-2-enamide?

The canonical SMILES for (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]prop-2-enamide is CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)N[C@@H]2CCSc3ccccc32)cs1.

What is the InChIKey of (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]prop-2-enamide?

The InChIKey is JOTOIGPMKCXAAQ-YVNCXZRQSA-N. The full InChI is InChI=1S/C23H21N3O2S2/c1-16(27)26(18-7-3-2-4-8-18)23-24-17(15-30-23)11-12-22(28)25-20-13-14-29-21-10-6-5-9-19(20)21/h2-12,15,20H,13-14H2,1H3,(H,25,28)/b12-11+/t20-/m1/s1.

What are the key properties of (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]prop-2-enamide?

(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]prop-2-enamide has a molecular weight of 435.57 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]prop-2-enamide is sourced from PubChem (CID 41295095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).