4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide

C15H16N4O3S2 — CID 135652812

IUPAC4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide
SMILES[H]/N=C1\C(c2nc(C)c(C)s2)=C(O)CN1c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C15H16N4O3S2/c1-8-9(2)23-15(18-8)13-12(20)7-19(14(13)16)10-3-5-11(6-4-10)24(17,21)22/h3-6,16,20H,7H2,1-2H3,(H2,17,21,22)/b16-14+
InChIKeyLAHOKHAAUVKPPO-JQIJEIRASA-N
MW364.45 g/mol
LogP2.17
Rot. Bonds3

About 4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide

4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide (PubChem CID 135652812) has the molecular formula C15H16N4O3S2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide
PubChem CID135652812
Molecular FormulaC15H16N4O3S2
Molecular Weight364.45 g/mol
Exact Mass364.07
IUPAC Name4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide
SMILES[H]/N=C1\C(c2nc(C)c(C)s2)=C(O)CN1c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C15H16N4O3S2/c1-8-9(2)23-15(18-8)13-12(20)7-19(14(13)16)10-3-5-11(6-4-10)24(17,21)22/h3-6,16,20H,7H2,1-2H3,(H2,17,21,22)/b16-14+
InChIKeyLAHOKHAAUVKPPO-JQIJEIRASA-N
XLogP2.17
TPSA120.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.17
H-Bond Donors ≤ 53
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 4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide (CID 135652812) is 4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide is [H]/N=C1\C(c2nc(C)c(C)s2)=C(O)CN1c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide?
The InChIKey is LAHOKHAAUVKPPO-JQIJEIRASA-N. The full InChI is InChI=1S/C15H16N4O3S2/c1-8-9(2)23-15(18-8)13-12(20)7-19(14(13)16)10-3-5-11(6-4-10)24(17,21)22/h3-6,16,20H,7H2,1-2H3,(H2,17,21,22)/b16-14+.
What are the key properties of 4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide?
4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide has a molecular weight of 364.45 g/mol, XLogP of 2.17, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide is sourced from PubChem (CID 135652812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).