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

C14H21N3OS — CID 135653132

IUPAC4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(3-methylbutyl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(C)c(C)s2)=C(O)CN1CCC(C)C
InChIInChI=1S/C14H21N3OS/c1-8(2)5-6-17-7-11(18)12(13(17)15)14-16-9(3)10(4)19-14/h8,15,18H,5-7H2,1-4H3/b15-13-
InChIKeyLSTCOQNELIRQGJ-SQFISAMPSA-N
MW279.41 g/mol
LogP3.37
Rot. Bonds4

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

4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(3-methylbutyl)-2H-pyrrol-3-ol (PubChem CID 135653132) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is 4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(3-methylbutyl)-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(3-methylbutyl)-2H-pyrrol-3-ol
PubChem CID135653132
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(3-methylbutyl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(C)c(C)s2)=C(O)CN1CCC(C)C
InChIInChI=1S/C14H21N3OS/c1-8(2)5-6-17-7-11(18)12(13(17)15)14-16-9(3)10(4)19-14/h8,15,18H,5-7H2,1-4H3/b15-13-
InChIKeyLSTCOQNELIRQGJ-SQFISAMPSA-N
XLogP3.37
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(3-methylbutyl)-2H-pyrrol-3-ol?
The IUPAC name of 4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(3-methylbutyl)-2H-pyrrol-3-ol (CID 135653132) is 4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(3-methylbutyl)-2H-pyrrol-3-ol.
What is the SMILES notation for 4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(3-methylbutyl)-2H-pyrrol-3-ol?
The canonical SMILES for 4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(3-methylbutyl)-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(C)c(C)s2)=C(O)CN1CCC(C)C.
What is the InChIKey of 4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(3-methylbutyl)-2H-pyrrol-3-ol?
The InChIKey is LSTCOQNELIRQGJ-SQFISAMPSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-8(2)5-6-17-7-11(18)12(13(17)15)14-16-9(3)10(4)19-14/h8,15,18H,5-7H2,1-4H3/b15-13-.
What are the key properties of 4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(3-methylbutyl)-2H-pyrrol-3-ol?
4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(3-methylbutyl)-2H-pyrrol-3-ol has a molecular weight of 279.41 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(3-methylbutyl)-2H-pyrrol-3-ol is sourced from PubChem (CID 135653132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).