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

C17H17N3OS — CID 135868978

IUPAC1-cyclopropyl-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccc(C)cc3)cs2)=C(O)CN1C1CC1
InChIInChI=1S/C17H17N3OS/c1-10-2-4-11(5-3-10)13-9-22-17(19-13)15-14(21)8-20(16(15)18)12-6-7-12/h2-5,9,12,18,21H,6-8H2,1H3/b18-16-
InChIKeyGPTLJICDYYHIPK-VLGSPTGOSA-N
MW311.41 g/mol
LogP3.84
Rot. Bonds3

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

1-cyclopropyl-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol (PubChem CID 135868978) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 1-cyclopropyl-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol.

Molecular Properties

Compound Name1-cyclopropyl-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
PubChem CID135868978
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name1-cyclopropyl-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccc(C)cc3)cs2)=C(O)CN1C1CC1
InChIInChI=1S/C17H17N3OS/c1-10-2-4-11(5-3-10)13-9-22-17(19-13)15-14(21)8-20(16(15)18)12-6-7-12/h2-5,9,12,18,21H,6-8H2,1H3/b18-16-
InChIKeyGPTLJICDYYHIPK-VLGSPTGOSA-N
XLogP3.84
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.84
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-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 135859763
1-cyclopentyl-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 135653004
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-cyclopropyl-5-imino-2H-pyrrol-3-ol
CID 135872609
4-(4-tert-butyl-1,3-thiazol-2-yl)-1-cyclopropyl-5-imino-2H-pyrrol-3-ol
CID 135859785
1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 135637099
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
5-imino-1-[(4-methoxyphenyl)methyl]-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 136725335
1-(3-chlorophenyl)-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 136725397
2-[4-[3-hydroxy-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]phenyl]acetic acid
CID 135534186
1-(3-imidazol-1-ylpropyl)-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 135416502
methyl 2-[4-[3-hydroxy-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]phenyl]acetate
CID 136725371

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol?
The IUPAC name of 1-cyclopropyl-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol (CID 135868978) is 1-cyclopropyl-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol.
What is the SMILES notation for 1-cyclopropyl-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol?
The canonical SMILES for 1-cyclopropyl-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(-c3ccc(C)cc3)cs2)=C(O)CN1C1CC1.
What is the InChIKey of 1-cyclopropyl-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol?
The InChIKey is GPTLJICDYYHIPK-VLGSPTGOSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-10-2-4-11(5-3-10)13-9-22-17(19-13)15-14(21)8-20(16(15)18)12-6-7-12/h2-5,9,12,18,21H,6-8H2,1H3/b18-16-.
What are the key properties of 1-cyclopropyl-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol?
1-cyclopropyl-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol has a molecular weight of 311.41 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol is sourced from PubChem (CID 135868978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).