(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enamide

C23H19N5O3S2 — CID 55514399

About (E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enamide

(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enamide (PubChem CID 55514399) has the molecular formula C23H19N5O3S2 and a molecular weight of 477.57 g/mol. Its IUPAC name is (E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enamide
• PubChem CID: 55514399
• Molecular Formula: C23H19N5O3S2
• Molecular Weight: 477.57 g/mol
• Exact Mass: 477.09
• IUPAC Name: (E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enamide
• SMILES: CC(=O)Nc1ccc2nc(NC(=O)/C=C/c3csc(N(C(C)=O)c4ccccc4)n3)sc2c1
• InChI: InChI=1S/C23H19N5O3S2/c1-14(29)24-16-8-10-19-20(12-16)33-22(26-19)27-21(31)11-9-17-13-32-23(25-17)28(15(2)30)18-6-4-3-5-7-18/h3-13H,1-2H3,(H,24,29)(H,26,27,31)/b11-9+
• InChIKey: NGSCMYCFXJBBKP-PKNBQFBNSA-N
• XLogP: 5.05
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.57
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enamide?

The IUPAC name of (E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enamide (CID 55514399) is (E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enamide.

What is the SMILES notation for (E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enamide?

The canonical SMILES for (E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enamide is CC(=O)Nc1ccc2nc(NC(=O)/C=C/c3csc(N(C(C)=O)c4ccccc4)n3)sc2c1.

What is the InChIKey of (E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enamide?

The InChIKey is NGSCMYCFXJBBKP-PKNBQFBNSA-N. The full InChI is InChI=1S/C23H19N5O3S2/c1-14(29)24-16-8-10-19-20(12-16)33-22(26-19)27-21(31)11-9-17-13-32-23(25-17)28(15(2)30)18-6-4-3-5-7-18/h3-13H,1-2H3,(H,24,29)(H,26,27,31)/b11-9+.

What are the key properties of (E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enamide?

(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enamide has a molecular weight of 477.57 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enamide is sourced from PubChem (CID 55514399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).