5-[(E)-1-[5-[2-fluoro-4-[4-(furan-3-yl)-2-methyl-3-[(1E,3E)-2-(1H-pyrrol-3-yl)penta-1,3-dienyl]pyrrol-1-yl]phenyl]-3-pyridinyl]prop-1-enyl]-1,3-thiazole

C35H29FN4OS — CID 163991025

About 5-[(E)-1-[5-[2-fluoro-4-[4-(furan-3-yl)-2-methyl-3-[(1E,3E)-2-(1H-pyrrol-3-yl)penta-1,3-dienyl]pyrrol-1-yl]phenyl]-3-pyridinyl]prop-1-enyl]-1,3-thiazole

5-[(E)-1-[5-[2-fluoro-4-[4-(furan-3-yl)-2-methyl-3-[(1E,3E)-2-(1H-pyrrol-3-yl)penta-1,3-dienyl]pyrrol-1-yl]phenyl]-3-pyridinyl]prop-1-enyl]-1,3-thiazole (PubChem CID 163991025) has the molecular formula C35H29FN4OS and a molecular weight of 572.71 g/mol. Its IUPAC name is 5-[(E)-1-[5-[2-fluoro-4-[4-(furan-3-yl)-2-methyl-3-[(1E,3E)-2-(1H-pyrrol-3-yl)penta-1,3-dienyl]pyrrol-1-yl]phenyl]-3-pyridinyl]prop-1-enyl]-1,3-thiazole.

Molecular Properties

• Compound Name: 5-[(E)-1-[5-[2-fluoro-4-[4-(furan-3-yl)-2-methyl-3-[(1E,3E)-2-(1H-pyrrol-3-yl)penta-1,3-dienyl]pyrrol-1-yl]phenyl]-3-pyridinyl]prop-1-enyl]-1,3-thiazole
• PubChem CID: 163991025
• Molecular Formula: C35H29FN4OS
• Molecular Weight: 572.71 g/mol
• Exact Mass: 572.20
• IUPAC Name: 5-[(E)-1-[5-[2-fluoro-4-[4-(furan-3-yl)-2-methyl-3-[(1E,3E)-2-(1H-pyrrol-3-yl)penta-1,3-dienyl]pyrrol-1-yl]phenyl]-3-pyridinyl]prop-1-enyl]-1,3-thiazole
• SMILES: C/C=C/C(=C\c1c(-c2ccoc2)cn(-c2ccc(-c3cncc(/C(=C\C)c4cncs4)c3)c(F)c2)c1C)c1cc[nH]c1
• InChI: InChI=1S/C35H29FN4OS/c1-4-6-24(25-9-11-37-16-25)14-32-23(3)40(20-33(32)26-10-12-41-21-26)29-7-8-31(34(36)15-29)28-13-27(17-38-18-28)30(5-2)35-19-39-22-42-35/h4-22,37H,1-3H3/b6-4+,24-14+,30-5+
• InChIKey: UAQBXRXAQASLOX-WFOJECFMSA-N
• XLogP: 9.60
• TPSA: 59.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.71
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-1-[5-[2-fluoro-4-[4-(furan-3-yl)-2-methyl-3-[(1E,3E)-2-(1H-pyrrol-3-yl)penta-1,3-dienyl]pyrrol-1-yl]phenyl]-3-pyridinyl]prop-1-enyl]-1,3-thiazole?

The IUPAC name of 5-[(E)-1-[5-[2-fluoro-4-[4-(furan-3-yl)-2-methyl-3-[(1E,3E)-2-(1H-pyrrol-3-yl)penta-1,3-dienyl]pyrrol-1-yl]phenyl]-3-pyridinyl]prop-1-enyl]-1,3-thiazole (CID 163991025) is 5-[(E)-1-[5-[2-fluoro-4-[4-(furan-3-yl)-2-methyl-3-[(1E,3E)-2-(1H-pyrrol-3-yl)penta-1,3-dienyl]pyrrol-1-yl]phenyl]-3-pyridinyl]prop-1-enyl]-1,3-thiazole.

What is the SMILES notation for 5-[(E)-1-[5-[2-fluoro-4-[4-(furan-3-yl)-2-methyl-3-[(1E,3E)-2-(1H-pyrrol-3-yl)penta-1,3-dienyl]pyrrol-1-yl]phenyl]-3-pyridinyl]prop-1-enyl]-1,3-thiazole?

The canonical SMILES for 5-[(E)-1-[5-[2-fluoro-4-[4-(furan-3-yl)-2-methyl-3-[(1E,3E)-2-(1H-pyrrol-3-yl)penta-1,3-dienyl]pyrrol-1-yl]phenyl]-3-pyridinyl]prop-1-enyl]-1,3-thiazole is C/C=C/C(=C\c1c(-c2ccoc2)cn(-c2ccc(-c3cncc(/C(=C\C)c4cncs4)c3)c(F)c2)c1C)c1cc[nH]c1.

What is the InChIKey of 5-[(E)-1-[5-[2-fluoro-4-[4-(furan-3-yl)-2-methyl-3-[(1E,3E)-2-(1H-pyrrol-3-yl)penta-1,3-dienyl]pyrrol-1-yl]phenyl]-3-pyridinyl]prop-1-enyl]-1,3-thiazole?

The InChIKey is UAQBXRXAQASLOX-WFOJECFMSA-N. The full InChI is InChI=1S/C35H29FN4OS/c1-4-6-24(25-9-11-37-16-25)14-32-23(3)40(20-33(32)26-10-12-41-21-26)29-7-8-31(34(36)15-29)28-13-27(17-38-18-28)30(5-2)35-19-39-22-42-35/h4-22,37H,1-3H3/b6-4+,24-14+,30-5+.

What are the key properties of 5-[(E)-1-[5-[2-fluoro-4-[4-(furan-3-yl)-2-methyl-3-[(1E,3E)-2-(1H-pyrrol-3-yl)penta-1,3-dienyl]pyrrol-1-yl]phenyl]-3-pyridinyl]prop-1-enyl]-1,3-thiazole?

5-[(E)-1-[5-[2-fluoro-4-[4-(furan-3-yl)-2-methyl-3-[(1E,3E)-2-(1H-pyrrol-3-yl)penta-1,3-dienyl]pyrrol-1-yl]phenyl]-3-pyridinyl]prop-1-enyl]-1,3-thiazole has a molecular weight of 572.71 g/mol, XLogP of 9.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-1-[5-[2-fluoro-4-[4-(furan-3-yl)-2-methyl-3-[(1E,3E)-2-(1H-pyrrol-3-yl)penta-1,3-dienyl]pyrrol-1-yl]phenyl]-3-pyridinyl]prop-1-enyl]-1,3-thiazole is sourced from PubChem (CID 163991025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).