(Z)-N-(2-chloro-4-methylsulfonylphenyl)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide

C15H12ClN3O5S — CID 162357307

IUPAC(Z)-N-(2-chloro-4-methylsulfonylphenyl)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide
SMILESCc1oncc1/C(O)=C(\C#N)C(=O)Nc1ccc(S(C)(=O)=O)cc1Cl
InChIInChI=1S/C15H12ClN3O5S/c1-8-11(7-18-24-8)14(20)10(6-17)15(21)19-13-4-3-9(5-12(13)16)25(2,22)23/h3-5,7,20H,1-2H3,(H,19,21)/b14-10-
InChIKeyNRHADAXIOITOIN-UVTDQMKNSA-N
MW381.80 g/mol
LogP2.47
Rot. Bonds4

About (Z)-N-(2-chloro-4-methylsulfonylphenyl)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide

(Z)-N-(2-chloro-4-methylsulfonylphenyl)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide (PubChem CID 162357307) has the molecular formula C15H12ClN3O5S and a molecular weight of 381.80 g/mol. Its IUPAC name is (Z)-N-(2-chloro-4-methylsulfonylphenyl)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(2-chloro-4-methylsulfonylphenyl)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide
PubChem CID162357307
Molecular FormulaC15H12ClN3O5S
Molecular Weight381.80 g/mol
Exact Mass381.02
IUPAC Name(Z)-N-(2-chloro-4-methylsulfonylphenyl)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide
SMILESCc1oncc1/C(O)=C(\C#N)C(=O)Nc1ccc(S(C)(=O)=O)cc1Cl
InChIInChI=1S/C15H12ClN3O5S/c1-8-11(7-18-24-8)14(20)10(6-17)15(21)19-13-4-3-9(5-12(13)16)25(2,22)23/h3-5,7,20H,1-2H3,(H,19,21)/b14-10-
InChIKeyNRHADAXIOITOIN-UVTDQMKNSA-N
XLogP2.47
TPSA133.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.80
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-(4-acetamidophenyl)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide
CID 162357345
(Z)-2-cyano-N-[4-[2-(dimethylamino)ethyl-methylsulfamoyl]phenyl]-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide
CID 162357397
(Z)-2-cyano-3-hydroxy-N-(5-methoxypyrimidin-2-yl)-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide
CID 162357323
2-[[(Z)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enoyl]amino]-N-phenylpyrimidine-5-carboxamide
CID 162357484
(Z)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]prop-2-enamide
CID 162357362
2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide
CID 175828799
(Z)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 162357460
(Z)-2-cyano-3-hydroxy-N-[3-methoxy-4-(trifluoromethyl)phenyl]-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide
CID 162357428
N-(2-chloro-4-nitrophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 23853374
N-(2-chloro-4-hydroxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 64787357
(Z)-2-cyano-3-hydroxy-N-(4-methyl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide
CID 162357186
N-(2-chloro-4-methylsulfonylphenyl)-2-hydroxy-5-methylbenzamide
CID 145271067

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(2-chloro-4-methylsulfonylphenyl)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide?
The IUPAC name of (Z)-N-(2-chloro-4-methylsulfonylphenyl)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide (CID 162357307) is (Z)-N-(2-chloro-4-methylsulfonylphenyl)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide.
What is the SMILES notation for (Z)-N-(2-chloro-4-methylsulfonylphenyl)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide?
The canonical SMILES for (Z)-N-(2-chloro-4-methylsulfonylphenyl)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide is Cc1oncc1/C(O)=C(\C#N)C(=O)Nc1ccc(S(C)(=O)=O)cc1Cl.
What is the InChIKey of (Z)-N-(2-chloro-4-methylsulfonylphenyl)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide?
The InChIKey is NRHADAXIOITOIN-UVTDQMKNSA-N. The full InChI is InChI=1S/C15H12ClN3O5S/c1-8-11(7-18-24-8)14(20)10(6-17)15(21)19-13-4-3-9(5-12(13)16)25(2,22)23/h3-5,7,20H,1-2H3,(H,19,21)/b14-10-.
What are the key properties of (Z)-N-(2-chloro-4-methylsulfonylphenyl)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide?
(Z)-N-(2-chloro-4-methylsulfonylphenyl)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide has a molecular weight of 381.80 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(2-chloro-4-methylsulfonylphenyl)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide is sourced from PubChem (CID 162357307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).