ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C19H15N3O3S3 — CID 4072242

About ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4072242) has the molecular formula C19H15N3O3S3 and a molecular weight of 429.55 g/mol. Its IUPAC name is ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 4072242
• Molecular Formula: C19H15N3O3S3
• Molecular Weight: 429.55 g/mol
• Exact Mass: 429.03
• IUPAC Name: ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(NC(=O)c2ccc(-c3nc4ccccc4s3)s2)nc1C
• InChI: InChI=1S/C19H15N3O3S3/c1-3-25-18(24)15-10(2)20-19(28-15)22-16(23)13-8-9-14(26-13)17-21-11-6-4-5-7-12(11)27-17/h4-9H,3H2,1-2H3,(H,20,22,23)
• InChIKey: VDBARTLUMWUREL-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 81.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.55
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 4072242) is ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)c2ccc(-c3nc4ccccc4s3)s2)nc1C.

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

The InChIKey is VDBARTLUMWUREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3S3/c1-3-25-18(24)15-10(2)20-19(28-15)22-16(23)13-8-9-14(26-13)17-21-11-6-4-5-7-12(11)27-17/h4-9H,3H2,1-2H3,(H,20,22,23).

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

ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 429.55 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4072242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).