1-tert-butyl-N-[2-oxo-2-[[4-[3-[(E)-4-prop-1-en-2-yliminobut-2-en-2-yl]phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide

C27H31N5O2S — CID 155037436

About 1-tert-butyl-N-[2-oxo-2-[[4-[3-[(E)-4-prop-1-en-2-yliminobut-2-en-2-yl]phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide

1-tert-butyl-N-[2-oxo-2-[[4-[3-[(E)-4-prop-1-en-2-yliminobut-2-en-2-yl]phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide (PubChem CID 155037436) has the molecular formula C27H31N5O2S and a molecular weight of 489.65 g/mol. Its IUPAC name is 1-tert-butyl-N-[2-oxo-2-[[4-[3-[(E)-4-prop-1-en-2-yliminobut-2-en-2-yl]phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 1-tert-butyl-N-[2-oxo-2-[[4-[3-[(E)-4-prop-1-en-2-yliminobut-2-en-2-yl]phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide
• PubChem CID: 155037436
• Molecular Formula: C27H31N5O2S
• Molecular Weight: 489.65 g/mol
• Exact Mass: 489.22
• IUPAC Name: 1-tert-butyl-N-[2-oxo-2-[[4-[3-[(E)-4-prop-1-en-2-yliminobut-2-en-2-yl]phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide
• SMILES: C=C(C)/N=C/C=C(\C)c1cccc(-c2csc(NC(=O)CNC(=O)c3ccn(C(C)(C)C)c3)n2)c1
• InChI: InChI=1S/C27H31N5O2S/c1-18(2)28-12-10-19(3)20-8-7-9-21(14-20)23-17-35-26(30-23)31-24(33)15-29-25(34)22-11-13-32(16-22)27(4,5)6/h7-14,16-17H,1,15H2,2-6H3,(H,29,34)(H,30,31,33)/b19-10+,28-12+
• InChIKey: JNSWBFHWQLCAEL-YTMIBLHVSA-N
• XLogP: 5.74
• TPSA: 88.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.65
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[2-oxo-2-[[4-[3-[(E)-4-prop-1-en-2-yliminobut-2-en-2-yl]phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide?

The IUPAC name of 1-tert-butyl-N-[2-oxo-2-[[4-[3-[(E)-4-prop-1-en-2-yliminobut-2-en-2-yl]phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide (CID 155037436) is 1-tert-butyl-N-[2-oxo-2-[[4-[3-[(E)-4-prop-1-en-2-yliminobut-2-en-2-yl]phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide.

What is the SMILES notation for 1-tert-butyl-N-[2-oxo-2-[[4-[3-[(E)-4-prop-1-en-2-yliminobut-2-en-2-yl]phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide?

The canonical SMILES for 1-tert-butyl-N-[2-oxo-2-[[4-[3-[(E)-4-prop-1-en-2-yliminobut-2-en-2-yl]phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide is C=C(C)/N=C/C=C(\C)c1cccc(-c2csc(NC(=O)CNC(=O)c3ccn(C(C)(C)C)c3)n2)c1.

What is the InChIKey of 1-tert-butyl-N-[2-oxo-2-[[4-[3-[(E)-4-prop-1-en-2-yliminobut-2-en-2-yl]phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide?

The InChIKey is JNSWBFHWQLCAEL-YTMIBLHVSA-N. The full InChI is InChI=1S/C27H31N5O2S/c1-18(2)28-12-10-19(3)20-8-7-9-21(14-20)23-17-35-26(30-23)31-24(33)15-29-25(34)22-11-13-32(16-22)27(4,5)6/h7-14,16-17H,1,15H2,2-6H3,(H,29,34)(H,30,31,33)/b19-10+,28-12+.

What are the key properties of 1-tert-butyl-N-[2-oxo-2-[[4-[3-[(E)-4-prop-1-en-2-yliminobut-2-en-2-yl]phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide?

1-tert-butyl-N-[2-oxo-2-[[4-[3-[(E)-4-prop-1-en-2-yliminobut-2-en-2-yl]phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide has a molecular weight of 489.65 g/mol, XLogP of 5.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-N-[2-oxo-2-[[4-[3-[(E)-4-prop-1-en-2-yliminobut-2-en-2-yl]phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide is sourced from PubChem (CID 155037436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).