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

C12H17N3OS — CID 135777975

IUPAC1-[(2R)-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)CN1[C@H](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-/t8-/m1/s1
InChIKeyCEWYYKLIMOMQAY-KXVPCBDSSA-N
MW251.35 g/mol
LogP2.81
Rot. Bonds3

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

1-[(2R)-butan-2-yl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol (PubChem CID 135777975) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 1-[(2R)-butan-2-yl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol.

Molecular Properties

Compound Name1-[(2R)-butan-2-yl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
PubChem CID135777975
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name1-[(2R)-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)CN1[C@H](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-/t8-/m1/s1
InChIKeyCEWYYKLIMOMQAY-KXVPCBDSSA-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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Related Compounds

5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-(2-propan-2-yloxyethyl)-2H-pyrrol-3-ol
CID 136725582
1-benzyl-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 135652932
4-(1H-benzimidazol-2-yl)-1-[(2R)-butan-2-yl]-5-imino-2H-pyrrol-3-ol
CID 135777981
5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-(4-piperidin-1-ylphenyl)-2H-pyrrol-3-ol
CID 136725566
1-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 135904165
1-[2-(3,4-diethoxyphenyl)ethyl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136725572
1-[3-[3-hydroxy-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]phenyl]ethanone
CID 136725593
6-[3-hydroxy-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]chromen-2-one
CID 135653370
1-[[(1R,4aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136811166
1-(3,4-difluorophenyl)-4-(4-ethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol
CID 135888438
4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(3-ethoxyphenyl)-5-imino-2H-pyrrol-3-ol
CID 136725433
1-cyclopropyl-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 135868978

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-butan-2-yl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?
The IUPAC name of 1-[(2R)-butan-2-yl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol (CID 135777975) is 1-[(2R)-butan-2-yl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol.
What is the SMILES notation for 1-[(2R)-butan-2-yl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?
The canonical SMILES for 1-[(2R)-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)CN1[C@H](C)CC.
What is the InChIKey of 1-[(2R)-butan-2-yl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?
The InChIKey is CEWYYKLIMOMQAY-KXVPCBDSSA-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-/t8-/m1/s1.
What are the key properties of 1-[(2R)-butan-2-yl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?
1-[(2R)-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-[(2R)-butan-2-yl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol is sourced from PubChem (CID 135777975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).