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

C20H22ClN3OS — CID 135869086

IUPAC4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-(cyclohexylmethyl)-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3cccc(Cl)c3)cs2)=C(O)CN1CC1CCCCC1
InChIInChI=1S/C20H22ClN3OS/c21-15-8-4-7-14(9-15)16-12-26-20(23-16)18-17(25)11-24(19(18)22)10-13-5-2-1-3-6-13/h4,7-9,12-13,22,25H,1-3,5-6,10-11H2/b22-19-
InChIKeyYYZJYRQYNHDHRS-QOCHGBHMSA-N
MW387.94 g/mol
LogP5.61
Rot. Bonds4

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

4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-(cyclohexylmethyl)-5-imino-2H-pyrrol-3-ol (PubChem CID 135869086) has the molecular formula C20H22ClN3OS and a molecular weight of 387.94 g/mol. Its IUPAC name is 4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-(cyclohexylmethyl)-5-imino-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-(cyclohexylmethyl)-5-imino-2H-pyrrol-3-ol
PubChem CID135869086
Molecular FormulaC20H22ClN3OS
Molecular Weight387.94 g/mol
Exact Mass387.12
IUPAC Name4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-(cyclohexylmethyl)-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3cccc(Cl)c3)cs2)=C(O)CN1CC1CCCCC1
InChIInChI=1S/C20H22ClN3OS/c21-15-8-4-7-14(9-15)16-12-26-20(23-16)18-17(25)11-24(19(18)22)10-13-5-2-1-3-6-13/h4,7-9,12-13,22,25H,1-3,5-6,10-11H2/b22-19-
InChIKeyYYZJYRQYNHDHRS-QOCHGBHMSA-N
XLogP5.61
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.94
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(cyclohexylmethyl)-4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 135869055
1-benzyl-4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 135869074
4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-cyclopropyl-5-imino-2H-pyrrol-3-ol
CID 135872609
4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-imino-2H-pyrrol-3-ol
CID 135872606
4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-(3-fluoro-4-methylphenyl)-5-imino-2H-pyrrol-3-ol
CID 135869085
1-cyclopentyl-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 135653004
1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136731550
1-(3-chlorophenyl)-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 136725397
1-(3,5-dichlorophenyl)-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136724940
1-[(4-fluorophenyl)methyl]-5-imino-4-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 135872635
2-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]ethyl-diethylazanium
CID 135723785
4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-imino-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol
CID 135452249

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-(cyclohexylmethyl)-5-imino-2H-pyrrol-3-ol?
The IUPAC name of 4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-(cyclohexylmethyl)-5-imino-2H-pyrrol-3-ol (CID 135869086) is 4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-(cyclohexylmethyl)-5-imino-2H-pyrrol-3-ol.
What is the SMILES notation for 4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-(cyclohexylmethyl)-5-imino-2H-pyrrol-3-ol?
The canonical SMILES for 4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-(cyclohexylmethyl)-5-imino-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(-c3cccc(Cl)c3)cs2)=C(O)CN1CC1CCCCC1.
What is the InChIKey of 4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-(cyclohexylmethyl)-5-imino-2H-pyrrol-3-ol?
The InChIKey is YYZJYRQYNHDHRS-QOCHGBHMSA-N. The full InChI is InChI=1S/C20H22ClN3OS/c21-15-8-4-7-14(9-15)16-12-26-20(23-16)18-17(25)11-24(19(18)22)10-13-5-2-1-3-6-13/h4,7-9,12-13,22,25H,1-3,5-6,10-11H2/b22-19-.
What are the key properties of 4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-(cyclohexylmethyl)-5-imino-2H-pyrrol-3-ol?
4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-(cyclohexylmethyl)-5-imino-2H-pyrrol-3-ol has a molecular weight of 387.94 g/mol, XLogP of 5.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-(cyclohexylmethyl)-5-imino-2H-pyrrol-3-ol is sourced from PubChem (CID 135869086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).