ethyl 3,5-dimethyl-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-1-prop-2-enylpyrrole-2-carboxylate

C27H27N3O3S — CID 43954354

About ethyl 3,5-dimethyl-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-1-prop-2-enylpyrrole-2-carboxylate

ethyl 3,5-dimethyl-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-1-prop-2-enylpyrrole-2-carboxylate (PubChem CID 43954354) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-1-prop-2-enylpyrrole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 3,5-dimethyl-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-1-prop-2-enylpyrrole-2-carboxylate
• PubChem CID: 43954354
• Molecular Formula: C27H27N3O3S
• Molecular Weight: 473.60 g/mol
• Exact Mass: 473.18
• IUPAC Name: ethyl 3,5-dimethyl-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-1-prop-2-enylpyrrole-2-carboxylate
• SMILES: C=CCn1c(C)c(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c(C)c1C(=O)OCC
• InChI: InChI=1S/C27H27N3O3S/c1-6-14-30-18(5)23(17(4)24(30)27(32)33-7-2)25(31)28-20-11-9-19(10-12-20)26-29-21-13-8-16(3)15-22(21)34-26/h6,8-13,15H,1,7,14H2,2-5H3,(H,28,31)
• InChIKey: DHZUFCOEEFLOHX-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.60
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-1-prop-2-enylpyrrole-2-carboxylate?

The IUPAC name of ethyl 3,5-dimethyl-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-1-prop-2-enylpyrrole-2-carboxylate (CID 43954354) is ethyl 3,5-dimethyl-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-1-prop-2-enylpyrrole-2-carboxylate.

What is the SMILES notation for ethyl 3,5-dimethyl-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-1-prop-2-enylpyrrole-2-carboxylate?

The canonical SMILES for ethyl 3,5-dimethyl-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-1-prop-2-enylpyrrole-2-carboxylate is C=CCn1c(C)c(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c(C)c1C(=O)OCC.

What is the InChIKey of ethyl 3,5-dimethyl-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-1-prop-2-enylpyrrole-2-carboxylate?

The InChIKey is DHZUFCOEEFLOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-6-14-30-18(5)23(17(4)24(30)27(32)33-7-2)25(31)28-20-11-9-19(10-12-20)26-29-21-13-8-16(3)15-22(21)34-26/h6,8-13,15H,1,7,14H2,2-5H3,(H,28,31).

What are the key properties of ethyl 3,5-dimethyl-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-1-prop-2-enylpyrrole-2-carboxylate?

ethyl 3,5-dimethyl-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-1-prop-2-enylpyrrole-2-carboxylate has a molecular weight of 473.60 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3,5-dimethyl-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-1-prop-2-enylpyrrole-2-carboxylate is sourced from PubChem (CID 43954354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).