5-imino-1-(3-methylbutyl)-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol

C13H19N3OS — CID 135652701

IUPAC5-imino-1-(3-methylbutyl)-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(C)cs2)=C(O)CN1CCC(C)C
InChIInChI=1S/C13H19N3OS/c1-8(2)4-5-16-6-10(17)11(12(16)14)13-15-9(3)7-18-13/h7-8,14,17H,4-6H2,1-3H3/b14-12-
InChIKeyCPAYIXGLJIMTKC-OWBHPGMISA-N
MW265.38 g/mol
LogP3.06
Rot. Bonds4

About 5-imino-1-(3-methylbutyl)-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol

5-imino-1-(3-methylbutyl)-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol (PubChem CID 135652701) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 5-imino-1-(3-methylbutyl)-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol.

Molecular Properties

Compound Name5-imino-1-(3-methylbutyl)-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
PubChem CID135652701
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name5-imino-1-(3-methylbutyl)-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(C)cs2)=C(O)CN1CCC(C)C
InChIInChI=1S/C13H19N3OS/c1-8(2)4-5-16-6-10(17)11(12(16)14)13-15-9(3)7-18-13/h7-8,14,17H,4-6H2,1-3H3/b14-12-
InChIKeyCPAYIXGLJIMTKC-OWBHPGMISA-N
XLogP3.06
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 53.06
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

5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-2H-pyrrol-3-ol
CID 135924981
1-(butan-2-yl)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2,5-dihydro-1H-pyrrol-3-ol
CID 135450310
1-(1,1-dioxidotetrahydrothiophen-3-yl)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2,5-dihydro-1H-pyrrol-3-ol
CID 135653221
5-amino-1-cyclohexyl-4-(4-methylthiazol-2-yl)-1H-pyrrol-3(2H)-one
CID 135649535
5-amino-1-(2-methoxyethyl)-4-(4-methylthiazol-2-yl)-1H-pyrrol-3(2H)-one
CID 135652694
5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-(propan-2-yl)-2,5-dihydro-1H-pyrrol-3-ol
CID 135652697
5-amino-4-(4-methyl-1,3-thiazol-2-yl)-1-(2-morpholin-4-ylethyl)-1,2-dihydro-3H-pyrrol-3-one
CID 135652707
1-(2-hydroxypropyl)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2,5-dihydro-1H-pyrrol-3-ol
CID 135652811
5-amino-4-(4-methyl-1,3-thiazol-2-yl)-1-[3-(morpholin-4-yl)propyl]-1,2-dihydro-3H-pyrrol-3-one
CID 135652849
1-[2-(cyclohex-1-en-1-yl)ethyl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2,5-dihydro-1H-pyrrol-3-ol
CID 135652857
5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-[3-(propan-2-yloxy)propyl]-2,5-dihydro-1H-pyrrol-3-ol
CID 135652892
4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(propan-2-yl)-2,5-dihydro-1H-pyrrol-3-ol
CID 135652938

Frequently Asked Questions

What is the IUPAC name of 5-imino-1-(3-methylbutyl)-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?
The IUPAC name of 5-imino-1-(3-methylbutyl)-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol (CID 135652701) is 5-imino-1-(3-methylbutyl)-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol.
What is the SMILES notation for 5-imino-1-(3-methylbutyl)-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?
The canonical SMILES for 5-imino-1-(3-methylbutyl)-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(C)cs2)=C(O)CN1CCC(C)C.
What is the InChIKey of 5-imino-1-(3-methylbutyl)-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?
The InChIKey is CPAYIXGLJIMTKC-OWBHPGMISA-N. The full InChI is InChI=1S/C13H19N3OS/c1-8(2)4-5-16-6-10(17)11(12(16)14)13-15-9(3)7-18-13/h7-8,14,17H,4-6H2,1-3H3/b14-12-.
What are the key properties of 5-imino-1-(3-methylbutyl)-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?
5-imino-1-(3-methylbutyl)-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol has a molecular weight of 265.38 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-1-(3-methylbutyl)-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol is sourced from PubChem (CID 135652701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).