1-(cyclohexylmethyl)-4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol

C20H21F2N3OS — CID 135869055

About 1-(cyclohexylmethyl)-4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol

1-(cyclohexylmethyl)-4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol (PubChem CID 135869055) has the molecular formula C20H21F2N3OS and a molecular weight of 389.47 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol.

Molecular Properties

• Compound Name: 1-(cyclohexylmethyl)-4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
• PubChem CID: 135869055
• Molecular Formula: C20H21F2N3OS
• Molecular Weight: 389.47 g/mol
• Exact Mass: 389.14
• IUPAC Name: 1-(cyclohexylmethyl)-4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
• SMILES: [H]/N=C1/C(c2nc(-c3ccc(F)c(F)c3)cs2)=C(O)CN1CC1CCCCC1
• InChI: InChI=1S/C20H21F2N3OS/c21-14-7-6-13(8-15(14)22)16-11-27-20(24-16)18-17(26)10-25(19(18)23)9-12-4-2-1-3-5-12/h6-8,11-12,23,26H,1-5,9-10H2/b23-19-
• InChIKey: KZXCQDIMDPHTOU-NMWGTECJSA-N
• XLogP: 5.23
• TPSA: 60.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.47
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol?

The IUPAC name of 1-(cyclohexylmethyl)-4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol (CID 135869055) is 1-(cyclohexylmethyl)-4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol.

What is the SMILES notation for 1-(cyclohexylmethyl)-4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol?

The canonical SMILES for 1-(cyclohexylmethyl)-4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(-c3ccc(F)c(F)c3)cs2)=C(O)CN1CC1CCCCC1.

What is the InChIKey of 1-(cyclohexylmethyl)-4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol?

The InChIKey is KZXCQDIMDPHTOU-NMWGTECJSA-N. The full InChI is InChI=1S/C20H21F2N3OS/c21-14-7-6-13(8-15(14)22)16-11-27-20(24-16)18-17(26)10-25(19(18)23)9-12-4-2-1-3-5-12/h6-8,11-12,23,26H,1-5,9-10H2/b23-19-.

What are the key properties of 1-(cyclohexylmethyl)-4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol?

1-(cyclohexylmethyl)-4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol has a molecular weight of 389.47 g/mol, XLogP of 5.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclohexylmethyl)-4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol is sourced from PubChem (CID 135869055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).