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

C13H17N3O4S2 — CID 135652988

IUPAC4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-hydroxy-1,1-dioxothiolan-3-yl)-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1\C(c2nc(C)c(C)s2)=C(O)CN1C1CS(=O)(=O)CC1O
InChIInChI=1S/C13H17N3O4S2/c1-6-7(2)21-13(15-6)11-9(17)3-16(12(11)14)8-4-22(19,20)5-10(8)18/h8,10,14,17-18H,3-5H2,1-2H3/b14-12+
InChIKeyMAAWBSOQASGQEL-WYMLVPIESA-N
MW343.43 g/mol
LogP0.48
Rot. Bonds2

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

4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-hydroxy-1,1-dioxothiolan-3-yl)-5-imino-2H-pyrrol-3-ol (PubChem CID 135652988) has the molecular formula C13H17N3O4S2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-hydroxy-1,1-dioxothiolan-3-yl)-5-imino-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-hydroxy-1,1-dioxothiolan-3-yl)-5-imino-2H-pyrrol-3-ol
PubChem CID135652988
Molecular FormulaC13H17N3O4S2
Molecular Weight343.43 g/mol
Exact Mass343.07
IUPAC Name4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-hydroxy-1,1-dioxothiolan-3-yl)-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1\C(c2nc(C)c(C)s2)=C(O)CN1C1CS(=O)(=O)CC1O
InChIInChI=1S/C13H17N3O4S2/c1-6-7(2)21-13(15-6)11-9(17)3-16(12(11)14)8-4-22(19,20)5-10(8)18/h8,10,14,17-18H,3-5H2,1-2H3/b14-12+
InChIKeyMAAWBSOQASGQEL-WYMLVPIESA-N
XLogP0.48
TPSA114.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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)-1-(4-hydroxy-1,1-dioxothiolan-3-yl)-5-imino-2H-pyrrol-3-ol?
The IUPAC name of 4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-hydroxy-1,1-dioxothiolan-3-yl)-5-imino-2H-pyrrol-3-ol (CID 135652988) is 4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-hydroxy-1,1-dioxothiolan-3-yl)-5-imino-2H-pyrrol-3-ol.
What is the SMILES notation for 4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-hydroxy-1,1-dioxothiolan-3-yl)-5-imino-2H-pyrrol-3-ol?
The canonical SMILES for 4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-hydroxy-1,1-dioxothiolan-3-yl)-5-imino-2H-pyrrol-3-ol is [H]/N=C1\C(c2nc(C)c(C)s2)=C(O)CN1C1CS(=O)(=O)CC1O.
What is the InChIKey of 4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-hydroxy-1,1-dioxothiolan-3-yl)-5-imino-2H-pyrrol-3-ol?
The InChIKey is MAAWBSOQASGQEL-WYMLVPIESA-N. The full InChI is InChI=1S/C13H17N3O4S2/c1-6-7(2)21-13(15-6)11-9(17)3-16(12(11)14)8-4-22(19,20)5-10(8)18/h8,10,14,17-18H,3-5H2,1-2H3/b14-12+.
What are the key properties of 4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-hydroxy-1,1-dioxothiolan-3-yl)-5-imino-2H-pyrrol-3-ol?
4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-hydroxy-1,1-dioxothiolan-3-yl)-5-imino-2H-pyrrol-3-ol has a molecular weight of 343.43 g/mol, XLogP of 0.48, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-hydroxy-1,1-dioxothiolan-3-yl)-5-imino-2H-pyrrol-3-ol is sourced from PubChem (CID 135652988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).