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

C16H14ClN3OS — CID 135872609

IUPAC4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-cyclopropyl-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3cccc(Cl)c3)cs2)=C(O)CN1C1CC1
InChIInChI=1S/C16H14ClN3OS/c17-10-3-1-2-9(6-10)12-8-22-16(19-12)14-13(21)7-20(15(14)18)11-4-5-11/h1-3,6,8,11,18,21H,4-5,7H2/b18-15-
InChIKeySUVYWBJLMJGQBX-SDXDJHTJSA-N
MW331.83 g/mol
LogP4.19
Rot. Bonds3

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

4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-cyclopropyl-5-imino-2H-pyrrol-3-ol (PubChem CID 135872609) has the molecular formula C16H14ClN3OS and a molecular weight of 331.83 g/mol. Its IUPAC name is 4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-cyclopropyl-5-imino-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-cyclopropyl-5-imino-2H-pyrrol-3-ol
PubChem CID135872609
Molecular FormulaC16H14ClN3OS
Molecular Weight331.83 g/mol
Exact Mass331.05
IUPAC Name4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-cyclopropyl-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3cccc(Cl)c3)cs2)=C(O)CN1C1CC1
InChIInChI=1S/C16H14ClN3OS/c17-10-3-1-2-9(6-10)12-8-22-16(19-12)14-13(21)7-20(15(14)18)11-4-5-11/h1-3,6,8,11,18,21H,4-5,7H2/b18-15-
InChIKeySUVYWBJLMJGQBX-SDXDJHTJSA-N
XLogP4.19
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.83
LogP ≤ 54.19
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-cyclopropyl-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 135868978
4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-(cyclohexylmethyl)-5-imino-2H-pyrrol-3-ol
CID 135869086
1-cyclopropyl-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 135859763
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-(4-fluorophenyl)-5-imino-2H-pyrrol-3-ol
CID 135872606
1-cyclopentyl-4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 136725469
4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-(3-fluoro-4-methylphenyl)-5-imino-2H-pyrrol-3-ol
CID 135869085
1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 135637099
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
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-5-imino-2H-pyrrol-3-ol
CID 135924967
4-(4-tert-butyl-1,3-thiazol-2-yl)-1-cyclopropyl-5-imino-2H-pyrrol-3-ol
CID 135859785

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-cyclopropyl-5-imino-2H-pyrrol-3-ol?
The IUPAC name of 4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-cyclopropyl-5-imino-2H-pyrrol-3-ol (CID 135872609) is 4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-cyclopropyl-5-imino-2H-pyrrol-3-ol.
What is the SMILES notation for 4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-cyclopropyl-5-imino-2H-pyrrol-3-ol?
The canonical SMILES for 4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-cyclopropyl-5-imino-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(-c3cccc(Cl)c3)cs2)=C(O)CN1C1CC1.
What is the InChIKey of 4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-cyclopropyl-5-imino-2H-pyrrol-3-ol?
The InChIKey is SUVYWBJLMJGQBX-SDXDJHTJSA-N. The full InChI is InChI=1S/C16H14ClN3OS/c17-10-3-1-2-9(6-10)12-8-22-16(19-12)14-13(21)7-20(15(14)18)11-4-5-11/h1-3,6,8,11,18,21H,4-5,7H2/b18-15-.
What are the key properties of 4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-cyclopropyl-5-imino-2H-pyrrol-3-ol?
4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-cyclopropyl-5-imino-2H-pyrrol-3-ol has a molecular weight of 331.83 g/mol, XLogP of 4.19, 3 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-cyclopropyl-5-imino-2H-pyrrol-3-ol is sourced from PubChem (CID 135872609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).