(Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-(cyclohexylmethyl)-4-(3-fluoro-4-methoxyphenyl)-4-oxobut-2-enoic acid

C24H23FN2O4S — CID 19364250

IUPAC(Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-(cyclohexylmethyl)-4-(3-fluoro-4-methoxyphenyl)-4-oxobut-2-enoic acid
SMILESCOc1ccc(C(=O)/C(CC2CCCCC2)=C(\C(=O)O)c2ccc3nsnc3c2)cc1F
InChIInChI=1S/C24H23FN2O4S/c1-31-21-10-8-16(12-18(21)25)23(28)17(11-14-5-3-2-4-6-14)22(24(29)30)15-7-9-19-20(13-15)27-32-26-19/h7-10,12-14H,2-6,11H2,1H3,(H,29,30)/b22-17-
InChIKeyJAGRCEWHCIOCJZ-XLNRJJMWSA-N
MW454.52 g/mol
LogP5.53
Rot. Bonds7

About (Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-(cyclohexylmethyl)-4-(3-fluoro-4-methoxyphenyl)-4-oxobut-2-enoic acid

(Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-(cyclohexylmethyl)-4-(3-fluoro-4-methoxyphenyl)-4-oxobut-2-enoic acid (PubChem CID 19364250) has the molecular formula C24H23FN2O4S and a molecular weight of 454.52 g/mol. Its IUPAC name is (Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-(cyclohexylmethyl)-4-(3-fluoro-4-methoxyphenyl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-(cyclohexylmethyl)-4-(3-fluoro-4-methoxyphenyl)-4-oxobut-2-enoic acid
PubChem CID19364250
Molecular FormulaC24H23FN2O4S
Molecular Weight454.52 g/mol
Exact Mass454.14
IUPAC Name(Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-(cyclohexylmethyl)-4-(3-fluoro-4-methoxyphenyl)-4-oxobut-2-enoic acid
SMILESCOc1ccc(C(=O)/C(CC2CCCCC2)=C(\C(=O)O)c2ccc3nsnc3c2)cc1F
InChIInChI=1S/C24H23FN2O4S/c1-31-21-10-8-16(12-18(21)25)23(28)17(11-14-5-3-2-4-6-14)22(24(29)30)15-7-9-19-20(13-15)27-32-26-19/h7-10,12-14H,2-6,11H2,1H3,(H,29,30)/b22-17-
InChIKeyJAGRCEWHCIOCJZ-XLNRJJMWSA-N
XLogP5.53
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.52
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-(cyclohexylmethyl)-4-(3-fluoro-4-methoxyphenyl)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-(cyclohexylmethyl)-4-(3-fluoro-4-methoxyphenyl)-4-oxobut-2-enoic acid (CID 19364250) is (Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-(cyclohexylmethyl)-4-(3-fluoro-4-methoxyphenyl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-(cyclohexylmethyl)-4-(3-fluoro-4-methoxyphenyl)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-(cyclohexylmethyl)-4-(3-fluoro-4-methoxyphenyl)-4-oxobut-2-enoic acid is COc1ccc(C(=O)/C(CC2CCCCC2)=C(\C(=O)O)c2ccc3nsnc3c2)cc1F.
What is the InChIKey of (Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-(cyclohexylmethyl)-4-(3-fluoro-4-methoxyphenyl)-4-oxobut-2-enoic acid?
The InChIKey is JAGRCEWHCIOCJZ-XLNRJJMWSA-N. The full InChI is InChI=1S/C24H23FN2O4S/c1-31-21-10-8-16(12-18(21)25)23(28)17(11-14-5-3-2-4-6-14)22(24(29)30)15-7-9-19-20(13-15)27-32-26-19/h7-10,12-14H,2-6,11H2,1H3,(H,29,30)/b22-17-.
What are the key properties of (Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-(cyclohexylmethyl)-4-(3-fluoro-4-methoxyphenyl)-4-oxobut-2-enoic acid?
(Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-(cyclohexylmethyl)-4-(3-fluoro-4-methoxyphenyl)-4-oxobut-2-enoic acid has a molecular weight of 454.52 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-(cyclohexylmethyl)-4-(3-fluoro-4-methoxyphenyl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 19364250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).