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

C19H16N4O3S2 — CID 135652942

IUPAC4-[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]benzenesulfonamide
SMILES[H]/N=C1/C(c2nc(-c3ccccc3)cs2)=C(O)CN1c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H16N4O3S2/c20-18-17(19-22-15(11-27-19)12-4-2-1-3-5-12)16(24)10-23(18)13-6-8-14(9-7-13)28(21,25)26/h1-9,11,20,24H,10H2,(H2,21,25,26)/b20-18-
InChIKeyFKIUJDIGAKCLGF-ZZEZOPTASA-N
MW412.50 g/mol
LogP3.22
Rot. Bonds4

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

4-[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]benzenesulfonamide (PubChem CID 135652942) has the molecular formula C19H16N4O3S2 and a molecular weight of 412.50 g/mol. Its IUPAC name is 4-[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]benzenesulfonamide
PubChem CID135652942
Molecular FormulaC19H16N4O3S2
Molecular Weight412.50 g/mol
Exact Mass412.07
IUPAC Name4-[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]benzenesulfonamide
SMILES[H]/N=C1/C(c2nc(-c3ccccc3)cs2)=C(O)CN1c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H16N4O3S2/c20-18-17(19-22-15(11-27-19)12-4-2-1-3-5-12)16(24)10-23(18)13-6-8-14(9-7-13)28(21,25)26/h1-9,11,20,24H,10H2,(H2,21,25,26)/b20-18-
InChIKeyFKIUJDIGAKCLGF-ZZEZOPTASA-N
XLogP3.22
TPSA120.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 53.22
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-[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]benzenesulfonamide (CID 135652942) is 4-[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]benzenesulfonamide is [H]/N=C1/C(c2nc(-c3ccccc3)cs2)=C(O)CN1c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]benzenesulfonamide?
The InChIKey is FKIUJDIGAKCLGF-ZZEZOPTASA-N. The full InChI is InChI=1S/C19H16N4O3S2/c20-18-17(19-22-15(11-27-19)12-4-2-1-3-5-12)16(24)10-23(18)13-6-8-14(9-7-13)28(21,25)26/h1-9,11,20,24H,10H2,(H2,21,25,26)/b20-18-.
What are the key properties of 4-[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]benzenesulfonamide?
4-[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]benzenesulfonamide has a molecular weight of 412.50 g/mol, XLogP of 3.22, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]benzenesulfonamide is sourced from PubChem (CID 135652942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).