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

C17H14N4O3S2 — CID 135398772

IUPAC4-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide
SMILES[H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H14N4O3S2/c18-16-15(17-20-12-3-1-2-4-14(12)25-17)13(22)9-21(16)10-5-7-11(8-6-10)26(19,23)24/h1-8,18,22H,9H2,(H2,19,23,24)/b18-16-
InChIKeyJEWUMOHXUAKMRA-VLGSPTGOSA-N
MW386.46 g/mol
LogP2.71
Rot. Bonds3

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

4-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide (PubChem CID 135398772) has the molecular formula C17H14N4O3S2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 4-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide
PubChem CID135398772
Molecular FormulaC17H14N4O3S2
Molecular Weight386.46 g/mol
Exact Mass386.05
IUPAC Name4-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide
SMILES[H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H14N4O3S2/c18-16-15(17-20-12-3-1-2-4-14(12)25-17)13(22)9-21(16)10-5-7-11(8-6-10)26(19,23)24/h1-8,18,22H,9H2,(H2,19,23,24)/b18-16-
InChIKeyJEWUMOHXUAKMRA-VLGSPTGOSA-N
XLogP2.71
TPSA120.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.71
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-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide (CID 135398772) is 4-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide is [H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide?
The InChIKey is JEWUMOHXUAKMRA-VLGSPTGOSA-N. The full InChI is InChI=1S/C17H14N4O3S2/c18-16-15(17-20-12-3-1-2-4-14(12)25-17)13(22)9-21(16)10-5-7-11(8-6-10)26(19,23)24/h1-8,18,22H,9H2,(H2,19,23,24)/b18-16-.
What are the key properties of 4-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide?
4-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide has a molecular weight of 386.46 g/mol, XLogP of 2.71, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide is sourced from PubChem (CID 135398772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).