4,5-dichloro-1-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylpyrrole-2-carboxamide

C18H15Cl2N3OS — CID 55600754

About 4,5-dichloro-1-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylpyrrole-2-carboxamide

4,5-dichloro-1-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylpyrrole-2-carboxamide (PubChem CID 55600754) has the molecular formula C18H15Cl2N3OS and a molecular weight of 392.31 g/mol. Its IUPAC name is 4,5-dichloro-1-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4,5-dichloro-1-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylpyrrole-2-carboxamide
• PubChem CID: 55600754
• Molecular Formula: C18H15Cl2N3OS
• Molecular Weight: 392.31 g/mol
• Exact Mass: 391.03
• IUPAC Name: 4,5-dichloro-1-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylpyrrole-2-carboxamide
• SMILES: C=CCN(C(=O)c1cc(Cl)c(Cl)n1C)c1nc(-c2ccccc2)cs1
• InChI: InChI=1S/C18H15Cl2N3OS/c1-3-9-23(17(24)15-10-13(19)16(20)22(15)2)18-21-14(11-25-18)12-7-5-4-6-8-12/h3-8,10-11H,1,9H2,2H3
• InChIKey: GZEWMMAUEYXJGZ-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 38.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.31
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-1-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylpyrrole-2-carboxamide?

The IUPAC name of 4,5-dichloro-1-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylpyrrole-2-carboxamide (CID 55600754) is 4,5-dichloro-1-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylpyrrole-2-carboxamide.

What is the SMILES notation for 4,5-dichloro-1-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylpyrrole-2-carboxamide?

The canonical SMILES for 4,5-dichloro-1-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylpyrrole-2-carboxamide is C=CCN(C(=O)c1cc(Cl)c(Cl)n1C)c1nc(-c2ccccc2)cs1.

What is the InChIKey of 4,5-dichloro-1-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylpyrrole-2-carboxamide?

The InChIKey is GZEWMMAUEYXJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N3OS/c1-3-9-23(17(24)15-10-13(19)16(20)22(15)2)18-21-14(11-25-18)12-7-5-4-6-8-12/h3-8,10-11H,1,9H2,2H3.

What are the key properties of 4,5-dichloro-1-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylpyrrole-2-carboxamide?

4,5-dichloro-1-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylpyrrole-2-carboxamide has a molecular weight of 392.31 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-dichloro-1-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylpyrrole-2-carboxamide is sourced from PubChem (CID 55600754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).