4-[[(Z)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C19H13N5O3S2 — CID 18528439

IUPAC4-[[(Z)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESN#C/C(=C/Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1nc2ccccc2o1
InChIInChI=1S/C19H13N5O3S2/c20-11-13(18-23-16-3-1-2-4-17(16)27-18)12-22-14-5-7-15(8-6-14)29(25,26)24-19-21-9-10-28-19/h1-10,12,22H,(H,21,24)/b13-12-
InChIKeyOQRACNBGQRUWDG-SEYXRHQNSA-N
MW423.48 g/mol
LogP4.06
Rot. Bonds6

About 4-[[(Z)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[[(Z)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 18528439) has the molecular formula C19H13N5O3S2 and a molecular weight of 423.48 g/mol. Its IUPAC name is 4-[[(Z)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[(Z)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID18528439
Molecular FormulaC19H13N5O3S2
Molecular Weight423.48 g/mol
Exact Mass423.05
IUPAC Name4-[[(Z)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESN#C/C(=C/Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1nc2ccccc2o1
InChIInChI=1S/C19H13N5O3S2/c20-11-13(18-23-16-3-1-2-4-17(16)27-18)12-22-14-5-7-15(8-6-14)29(25,26)24-19-21-9-10-28-19/h1-10,12,22H,(H,21,24)/b13-12-
InChIKeyOQRACNBGQRUWDG-SEYXRHQNSA-N
XLogP4.06
TPSA120.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

4-[[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-N-(4-chlorophenyl)benzenesulfonamide
CID 6092175
(E)-2-(1,3-benzoxazol-2-yl)-3-(4-hydroxyanilino)prop-2-enenitrile
CID 16740228
4-[[2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 3951334
(E)-2-(1,3-benzoxazol-2-yl)-3-[3-[[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]anilino]prop-2-enenitrile
CID 1115503
4-(acridin-9-ylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 10550689
4-(methanesulfonamido)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 653937
4-(2,5-dihydroxypyrrol-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 54037138
4-[(4-phenoxyphenyl)sulfonylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 43908583
2-(1H-benzimidazol-2-ylamino)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 70677565
4-[(4-oxochromen-3-yl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118733952
N-[4-[[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]amino]phenyl]sulfonylacetamide
CID 5105789
2-cyano-3-[5-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]furan-2-yl]prop-2-enamide
CID 4613880

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[[(Z)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 18528439) is 4-[[(Z)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[(Z)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[[(Z)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is N#C/C(=C/Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1nc2ccccc2o1.
What is the InChIKey of 4-[[(Z)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is OQRACNBGQRUWDG-SEYXRHQNSA-N. The full InChI is InChI=1S/C19H13N5O3S2/c20-11-13(18-23-16-3-1-2-4-17(16)27-18)12-22-14-5-7-15(8-6-14)29(25,26)24-19-21-9-10-28-19/h1-10,12,22H,(H,21,24)/b13-12-.
What are the key properties of 4-[[(Z)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[[(Z)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 423.48 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 18528439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).