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

C12H17N3OS — CID 135450310

IUPAC1-butan-2-yl-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(C)cs2)=C(O)CN1C(C)CC
InChIInChI=1S/C12H17N3OS/c1-4-8(3)15-5-9(16)10(11(15)13)12-14-7(2)6-17-12/h6,8,13,16H,4-5H2,1-3H3/b13-11-
InChIKeyCEWYYKLIMOMQAY-QBFSEMIESA-N
MW251.35 g/mol
LogP2.81
Rot. Bonds3

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

1-butan-2-yl-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol (PubChem CID 135450310) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 1-butan-2-yl-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol.

Molecular Properties

Compound Name1-butan-2-yl-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
PubChem CID135450310
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name1-butan-2-yl-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(C)cs2)=C(O)CN1C(C)CC
InChIInChI=1S/C12H17N3OS/c1-4-8(3)15-5-9(16)10(11(15)13)12-14-7(2)6-17-12/h6,8,13,16H,4-5H2,1-3H3/b13-11-
InChIKeyCEWYYKLIMOMQAY-QBFSEMIESA-N
XLogP2.81
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.81
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 1-butan-2-yl-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?
The IUPAC name of 1-butan-2-yl-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol (CID 135450310) is 1-butan-2-yl-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol.
What is the SMILES notation for 1-butan-2-yl-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?
The canonical SMILES for 1-butan-2-yl-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(C)cs2)=C(O)CN1C(C)CC.
What is the InChIKey of 1-butan-2-yl-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?
The InChIKey is CEWYYKLIMOMQAY-QBFSEMIESA-N. The full InChI is InChI=1S/C12H17N3OS/c1-4-8(3)15-5-9(16)10(11(15)13)12-14-7(2)6-17-12/h6,8,13,16H,4-5H2,1-3H3/b13-11-.
What are the key properties of 1-butan-2-yl-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?
1-butan-2-yl-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol has a molecular weight of 251.35 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol is sourced from PubChem (CID 135450310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).