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

C12H15N3O4S2 — CID 135904165

IUPAC1-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-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]1CS(=O)(=O)C[C@@H]1O
InChIInChI=1S/C12H15N3O4S2/c1-6-3-20-12(14-6)10-8(16)2-15(11(10)13)7-4-21(18,19)5-9(7)17/h3,7,9,13,16-17H,2,4-5H2,1H3/b13-11+/t7-,9-/m0/s1
InChIKeyKVTYWLORCDIURV-PQIBRJNLSA-N
MW329.40 g/mol
LogP0.17
Rot. Bonds2

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

1-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol (PubChem CID 135904165) has the molecular formula C12H15N3O4S2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 1-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol.

Molecular Properties

Compound Name1-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
PubChem CID135904165
Molecular FormulaC12H15N3O4S2
Molecular Weight329.40 g/mol
Exact Mass329.05
IUPAC Name1-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-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]1CS(=O)(=O)C[C@@H]1O
InChIInChI=1S/C12H15N3O4S2/c1-6-3-20-12(14-6)10-8(16)2-15(11(10)13)7-4-21(18,19)5-9(7)17/h3,7,9,13,16-17H,2,4-5H2,1H3/b13-11+/t7-,9-/m0/s1
InChIKeyKVTYWLORCDIURV-PQIBRJNLSA-N
XLogP0.17
TPSA114.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
4-(4-tert-butyl-1,3-thiazol-2-yl)-1-cyclopropyl-5-imino-2H-pyrrol-3-ol
CID 135859785
1-[(2R)-butan-2-yl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 135777975
1-cyclopropyl-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 135868978
5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-(4-piperidin-1-ylphenyl)-2H-pyrrol-3-ol
CID 136725566
1-benzyl-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 135652932
5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-(2-propan-2-yloxyethyl)-2H-pyrrol-3-ol
CID 136725582
6-[3-hydroxy-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]chromen-2-one
CID 135653370
1-[3-[3-hydroxy-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]phenyl]ethanone
CID 136725593
1-cyclopropyl-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 135859763
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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?
The IUPAC name of 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) is 1-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol.
What is the SMILES notation for 1-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?
The canonical SMILES for 1-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-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]1CS(=O)(=O)C[C@@H]1O.
What is the InChIKey of 1-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?
The InChIKey is KVTYWLORCDIURV-PQIBRJNLSA-N. The full InChI is InChI=1S/C12H15N3O4S2/c1-6-3-20-12(14-6)10-8(16)2-15(11(10)13)7-4-21(18,19)5-9(7)17/h3,7,9,13,16-17H,2,4-5H2,1H3/b13-11+/t7-,9-/m0/s1.
What are the key properties of 1-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?
1-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol has a molecular weight of 329.40 g/mol, XLogP of 0.17, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol is sourced from PubChem (CID 135904165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).