(E)-3-[[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

C19H21N5S2 — CID 8812301

About (E)-3-[[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

(E)-3-[[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 8812301) has the molecular formula C19H21N5S2 and a molecular weight of 383.55 g/mol. Its IUPAC name is (E)-3-[[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
• PubChem CID: 8812301
• Molecular Formula: C19H21N5S2
• Molecular Weight: 383.55 g/mol
• Exact Mass: 383.12
• IUPAC Name: (E)-3-[[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
• SMILES: CCCn1c(C)cc(-c2csc(N/C=C(\C#N)c3nc(C)cs3)n2)c1C
• InChI: InChI=1S/C19H21N5S2/c1-5-6-24-13(3)7-16(14(24)4)17-11-26-19(23-17)21-9-15(8-20)18-22-12(2)10-25-18/h7,9-11H,5-6H2,1-4H3,(H,21,23)/b15-9+
• InChIKey: JEMRXADOSQWRKK-OQLLNIDSSA-N
• XLogP: 5.38
• TPSA: 66.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	383.55
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?

The IUPAC name of (E)-3-[[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 8812301) is (E)-3-[[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.

What is the SMILES notation for (E)-3-[[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?

The canonical SMILES for (E)-3-[[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is CCCn1c(C)cc(-c2csc(N/C=C(\C#N)c3nc(C)cs3)n2)c1C.

What is the InChIKey of (E)-3-[[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?

The InChIKey is JEMRXADOSQWRKK-OQLLNIDSSA-N. The full InChI is InChI=1S/C19H21N5S2/c1-5-6-24-13(3)7-16(14(24)4)17-11-26-19(23-17)21-9-15(8-20)18-22-12(2)10-25-18/h7,9-11H,5-6H2,1-4H3,(H,21,23)/b15-9+.

What are the key properties of (E)-3-[[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?

(E)-3-[[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 383.55 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 8812301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).