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

C12H15N3O3S2 — CID 135653221

IUPAC1-(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)CN1C1CCS(=O)(=O)C1
InChIInChI=1S/C12H15N3O3S2/c1-7-5-19-12(14-7)10-9(16)4-15(11(10)13)8-2-3-20(17,18)6-8/h5,8,13,16H,2-4,6H2,1H3/b13-11-
InChIKeyTWWGVVYUWWUKRJ-QBFSEMIESA-N
MW313.40 g/mol
LogP1.20
Rot. Bonds2

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

1-(1,1-dioxothiolan-3-yl)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol (PubChem CID 135653221) has the molecular formula C12H15N3O3S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
PubChem CID135653221
Molecular FormulaC12H15N3O3S2
Molecular Weight313.40 g/mol
Exact Mass313.06
IUPAC Name1-(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)CN1C1CCS(=O)(=O)C1
InChIInChI=1S/C12H15N3O3S2/c1-7-5-19-12(14-7)10-9(16)4-15(11(10)13)8-2-3-20(17,18)6-8/h5,8,13,16H,2-4,6H2,1H3/b13-11-
InChIKeyTWWGVVYUWWUKRJ-QBFSEMIESA-N
XLogP1.20
TPSA94.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(1,1-dioxothiolan-3-yl)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol (CID 135653221) is 1-(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-(1,1-dioxothiolan-3-yl)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?
The canonical SMILES for 1-(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)CN1C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?
The InChIKey is TWWGVVYUWWUKRJ-QBFSEMIESA-N. The full InChI is InChI=1S/C12H15N3O3S2/c1-7-5-19-12(14-7)10-9(16)4-15(11(10)13)8-2-3-20(17,18)6-8/h5,8,13,16H,2-4,6H2,1H3/b13-11-.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?
1-(1,1-dioxothiolan-3-yl)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol has a molecular weight of 313.40 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol is sourced from PubChem (CID 135653221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).