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

C19H15FN4O3S2 — CID 135490203

IUPAC4-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide
SMILES[H]/N=C1/C(c2nc(-c3ccc(F)cc3)cs2)=C(O)CN1c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H15FN4O3S2/c20-12-3-1-11(2-4-12)15-10-28-19(23-15)17-16(25)9-24(18(17)21)13-5-7-14(8-6-13)29(22,26)27/h1-8,10,21,25H,9H2,(H2,22,26,27)/b21-18-
InChIKeyPTTKECYIPQJVAT-UZYVYHOESA-N
MW430.49 g/mol
LogP3.36
Rot. Bonds4

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

4-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide (PubChem CID 135490203) has the molecular formula C19H15FN4O3S2 and a molecular weight of 430.49 g/mol. Its IUPAC name is 4-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide
PubChem CID135490203
Molecular FormulaC19H15FN4O3S2
Molecular Weight430.49 g/mol
Exact Mass430.06
IUPAC Name4-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide
SMILES[H]/N=C1/C(c2nc(-c3ccc(F)cc3)cs2)=C(O)CN1c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H15FN4O3S2/c20-12-3-1-11(2-4-12)15-10-28-19(23-15)17-16(25)9-24(18(17)21)13-5-7-14(8-6-13)29(22,26)27/h1-8,10,21,25H,9H2,(H2,22,26,27)/b21-18-
InChIKeyPTTKECYIPQJVAT-UZYVYHOESA-N
XLogP3.36
TPSA120.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 53.36
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-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide (CID 135490203) is 4-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide is [H]/N=C1/C(c2nc(-c3ccc(F)cc3)cs2)=C(O)CN1c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide?
The InChIKey is PTTKECYIPQJVAT-UZYVYHOESA-N. The full InChI is InChI=1S/C19H15FN4O3S2/c20-12-3-1-11(2-4-12)15-10-28-19(23-15)17-16(25)9-24(18(17)21)13-5-7-14(8-6-13)29(22,26)27/h1-8,10,21,25H,9H2,(H2,22,26,27)/b21-18-.
What are the key properties of 4-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide?
4-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide has a molecular weight of 430.49 g/mol, XLogP of 3.36, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide is sourced from PubChem (CID 135490203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).