(4-butylphenyl) (Z)-2-(4-butylphenyl)-3-[2-[(4-pyrrolidin-1-ylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]prop-2-enoate

C38H40N4O2S2 — CID 170369102

About (4-butylphenyl) (Z)-2-(4-butylphenyl)-3-[2-[(4-pyrrolidin-1-ylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]prop-2-enoate

(4-butylphenyl) (Z)-2-(4-butylphenyl)-3-[2-[(4-pyrrolidin-1-ylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]prop-2-enoate (PubChem CID 170369102) has the molecular formula C38H40N4O2S2 and a molecular weight of 648.90 g/mol. Its IUPAC name is (4-butylphenyl) (Z)-2-(4-butylphenyl)-3-[2-[(4-pyrrolidin-1-ylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]prop-2-enoate.

Molecular Properties

• Compound Name: (4-butylphenyl) (Z)-2-(4-butylphenyl)-3-[2-[(4-pyrrolidin-1-ylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]prop-2-enoate
• PubChem CID: 170369102
• Molecular Formula: C38H40N4O2S2
• Molecular Weight: 648.90 g/mol
• Exact Mass: 648.26
• IUPAC Name: (4-butylphenyl) (Z)-2-(4-butylphenyl)-3-[2-[(4-pyrrolidin-1-ylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]prop-2-enoate
• SMILES: CCCCc1ccc(OC(=O)/C(=C\c2cc3sc(/N=N/c4ccc(N5CCCC5)cc4)nc3s2)c2ccc(CCCC)cc2)cc1
• InChI: InChI=1S/C38H40N4O2S2/c1-3-5-9-27-11-15-29(16-12-27)34(37(43)44-32-21-13-28(14-22-32)10-6-4-2)25-33-26-35-36(45-33)39-38(46-35)41-40-30-17-19-31(20-18-30)42-23-7-8-24-42/h11-22,25-26H,3-10,23-24H2,1-2H3/b34-25-,41-40+
• InChIKey: ICIUWPSLGYWKMV-LWNRINPFSA-N
• XLogP: 11.20
• TPSA: 67.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.90
LogP ≤ 5	11.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-butylphenyl) (Z)-2-(4-butylphenyl)-3-[2-[(4-pyrrolidin-1-ylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]prop-2-enoate?

The IUPAC name of (4-butylphenyl) (Z)-2-(4-butylphenyl)-3-[2-[(4-pyrrolidin-1-ylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]prop-2-enoate (CID 170369102) is (4-butylphenyl) (Z)-2-(4-butylphenyl)-3-[2-[(4-pyrrolidin-1-ylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]prop-2-enoate.

What is the SMILES notation for (4-butylphenyl) (Z)-2-(4-butylphenyl)-3-[2-[(4-pyrrolidin-1-ylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]prop-2-enoate?

The canonical SMILES for (4-butylphenyl) (Z)-2-(4-butylphenyl)-3-[2-[(4-pyrrolidin-1-ylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]prop-2-enoate is CCCCc1ccc(OC(=O)/C(=C\c2cc3sc(/N=N/c4ccc(N5CCCC5)cc4)nc3s2)c2ccc(CCCC)cc2)cc1.

What is the InChIKey of (4-butylphenyl) (Z)-2-(4-butylphenyl)-3-[2-[(4-pyrrolidin-1-ylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]prop-2-enoate?

The InChIKey is ICIUWPSLGYWKMV-LWNRINPFSA-N. The full InChI is InChI=1S/C38H40N4O2S2/c1-3-5-9-27-11-15-29(16-12-27)34(37(43)44-32-21-13-28(14-22-32)10-6-4-2)25-33-26-35-36(45-33)39-38(46-35)41-40-30-17-19-31(20-18-30)42-23-7-8-24-42/h11-22,25-26H,3-10,23-24H2,1-2H3/b34-25-,41-40+.

What are the key properties of (4-butylphenyl) (Z)-2-(4-butylphenyl)-3-[2-[(4-pyrrolidin-1-ylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]prop-2-enoate?

(4-butylphenyl) (Z)-2-(4-butylphenyl)-3-[2-[(4-pyrrolidin-1-ylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]prop-2-enoate has a molecular weight of 648.90 g/mol, XLogP of 11.20, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-butylphenyl) (Z)-2-(4-butylphenyl)-3-[2-[(4-pyrrolidin-1-ylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]prop-2-enoate is sourced from PubChem (CID 170369102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).