[2-chloro-4-[(Z)-2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]-6-methoxyphenyl] benzoate

C23H19ClN4O6S2 — CID 170912325

IUPAC[2-chloro-4-[(Z)-2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]-6-methoxyphenyl] benzoate
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2nc(S(=O)(=O)C(C)C)ns2)cc(Cl)c1OC(=O)c1ccccc1
InChIInChI=1S/C23H19ClN4O6S2/c1-13(2)36(31,32)23-27-22(35-28-23)26-20(29)16(12-25)9-14-10-17(24)19(18(11-14)33-3)34-21(30)15-7-5-4-6-8-15/h4-11,13H,1-3H3,(H,26,27,28,29)/b16-9-
InChIKeyMVPQUHHVGOPFAG-SXGWCWSVSA-N
MW547.01 g/mol
LogP4.15
Rot. Bonds8

About [2-chloro-4-[(Z)-2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]-6-methoxyphenyl] benzoate

[2-chloro-4-[(Z)-2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]-6-methoxyphenyl] benzoate (PubChem CID 170912325) has the molecular formula C23H19ClN4O6S2 and a molecular weight of 547.01 g/mol. Its IUPAC name is [2-chloro-4-[(Z)-2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]-6-methoxyphenyl] benzoate.

Molecular Properties

Compound Name[2-chloro-4-[(Z)-2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]-6-methoxyphenyl] benzoate
PubChem CID170912325
Molecular FormulaC23H19ClN4O6S2
Molecular Weight547.01 g/mol
Exact Mass546.04
IUPAC Name[2-chloro-4-[(Z)-2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]-6-methoxyphenyl] benzoate
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2nc(S(=O)(=O)C(C)C)ns2)cc(Cl)c1OC(=O)c1ccccc1
InChIInChI=1S/C23H19ClN4O6S2/c1-13(2)36(31,32)23-27-22(35-28-23)26-20(29)16(12-25)9-14-10-17(24)19(18(11-14)33-3)34-21(30)15-7-5-4-6-8-15/h4-11,13H,1-3H3,(H,26,27,28,29)/b16-9-
InChIKeyMVPQUHHVGOPFAG-SXGWCWSVSA-N
XLogP4.15
TPSA148.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.01
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-chloro-4-[(Z)-2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-6-methoxyphenyl] benzoate
CID 170913308
(Z)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170917664
(Z)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170912466
[4-[(Z)-2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]-2-ethoxyphenyl] 3-methylbenzoate
CID 170912469
[4-[2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]phenyl] 4-methoxybenzenesulfonate
CID 171332570
2-cyano-3-(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332230
[2-chloro-4-[2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 171332209
[2-bromo-4-[(Z)-2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] benzoate
CID 170918451
[4-[(Z)-2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]phenyl] thiophene-2-carboxylate
CID 170912080
(Z)-3-[4-[3-(2-chlorophenoxy)propoxy]-3-methoxyphenyl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170918824
(Z)-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170917077
2-cyano-3-(5-phenylfuran-2-yl)-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332536

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[(Z)-2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]-6-methoxyphenyl] benzoate?
The IUPAC name of [2-chloro-4-[(Z)-2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]-6-methoxyphenyl] benzoate (CID 170912325) is [2-chloro-4-[(Z)-2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]-6-methoxyphenyl] benzoate.
What is the SMILES notation for [2-chloro-4-[(Z)-2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]-6-methoxyphenyl] benzoate?
The canonical SMILES for [2-chloro-4-[(Z)-2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]-6-methoxyphenyl] benzoate is COc1cc(/C=C(/C#N)C(=O)Nc2nc(S(=O)(=O)C(C)C)ns2)cc(Cl)c1OC(=O)c1ccccc1.
What is the InChIKey of [2-chloro-4-[(Z)-2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]-6-methoxyphenyl] benzoate?
The InChIKey is MVPQUHHVGOPFAG-SXGWCWSVSA-N. The full InChI is InChI=1S/C23H19ClN4O6S2/c1-13(2)36(31,32)23-27-22(35-28-23)26-20(29)16(12-25)9-14-10-17(24)19(18(11-14)33-3)34-21(30)15-7-5-4-6-8-15/h4-11,13H,1-3H3,(H,26,27,28,29)/b16-9-.
What are the key properties of [2-chloro-4-[(Z)-2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]-6-methoxyphenyl] benzoate?
[2-chloro-4-[(Z)-2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]-6-methoxyphenyl] benzoate has a molecular weight of 547.01 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[(Z)-2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]-6-methoxyphenyl] benzoate is sourced from PubChem (CID 170912325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).