ethyl 4-(1,3-benzothiazol-2-yl)-3-methyl-5-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-2-carboxylate

C22H18N2O3S3 — CID 16874604

About ethyl 4-(1,3-benzothiazol-2-yl)-3-methyl-5-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-2-carboxylate

ethyl 4-(1,3-benzothiazol-2-yl)-3-methyl-5-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-2-carboxylate (PubChem CID 16874604) has the molecular formula C22H18N2O3S3 and a molecular weight of 454.60 g/mol. Its IUPAC name is ethyl 4-(1,3-benzothiazol-2-yl)-3-methyl-5-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(1,3-benzothiazol-2-yl)-3-methyl-5-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-2-carboxylate
• PubChem CID: 16874604
• Molecular Formula: C22H18N2O3S3
• Molecular Weight: 454.60 g/mol
• Exact Mass: 454.05
• IUPAC Name: ethyl 4-(1,3-benzothiazol-2-yl)-3-methyl-5-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-2-carboxylate
• SMILES: CCOC(=O)c1sc(NC(=O)/C=C/c2cccs2)c(-c2nc3ccccc3s2)c1C
• InChI: InChI=1S/C22H18N2O3S3/c1-3-27-22(26)19-13(2)18(20-23-15-8-4-5-9-16(15)29-20)21(30-19)24-17(25)11-10-14-7-6-12-28-14/h4-12H,3H2,1-2H3,(H,24,25)/b11-10+
• InChIKey: ZFNSPNMNWRPSDA-ZHACJKMWSA-N
• XLogP: 6.22
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.60
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
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 ethyl 4-(1,3-benzothiazol-2-yl)-3-methyl-5-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-2-carboxylate?

The IUPAC name of ethyl 4-(1,3-benzothiazol-2-yl)-3-methyl-5-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-2-carboxylate (CID 16874604) is ethyl 4-(1,3-benzothiazol-2-yl)-3-methyl-5-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-2-carboxylate.

What is the SMILES notation for ethyl 4-(1,3-benzothiazol-2-yl)-3-methyl-5-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-2-carboxylate?

The canonical SMILES for ethyl 4-(1,3-benzothiazol-2-yl)-3-methyl-5-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)/C=C/c2cccs2)c(-c2nc3ccccc3s2)c1C.

What is the InChIKey of ethyl 4-(1,3-benzothiazol-2-yl)-3-methyl-5-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-2-carboxylate?

The InChIKey is ZFNSPNMNWRPSDA-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H18N2O3S3/c1-3-27-22(26)19-13(2)18(20-23-15-8-4-5-9-16(15)29-20)21(30-19)24-17(25)11-10-14-7-6-12-28-14/h4-12H,3H2,1-2H3,(H,24,25)/b11-10+.

What are the key properties of ethyl 4-(1,3-benzothiazol-2-yl)-3-methyl-5-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-2-carboxylate?

ethyl 4-(1,3-benzothiazol-2-yl)-3-methyl-5-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-2-carboxylate has a molecular weight of 454.60 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(1,3-benzothiazol-2-yl)-3-methyl-5-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 16874604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).