(4-methoxyphenyl) 2,1,3-benzothiadiazole-5-carboxylate

C14H10N2O3S — CID 753016

IUPAC(4-methoxyphenyl) 2,1,3-benzothiadiazole-5-carboxylate
SMILESCOc1ccc(OC(=O)c2ccc3nsnc3c2)cc1
InChIInChI=1S/C14H10N2O3S/c1-18-10-3-5-11(6-4-10)19-14(17)9-2-7-12-13(8-9)16-20-15-12/h2-8H,1H3
InChIKeyUOXKMFIXQJENEX-UHFFFAOYSA-N
MW286.31 g/mol
LogP2.92
Rot. Bonds3

About (4-methoxyphenyl) 2,1,3-benzothiadiazole-5-carboxylate

(4-methoxyphenyl) 2,1,3-benzothiadiazole-5-carboxylate (PubChem CID 753016) has the molecular formula C14H10N2O3S and a molecular weight of 286.31 g/mol. Its IUPAC name is (4-methoxyphenyl) 2,1,3-benzothiadiazole-5-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl) 2,1,3-benzothiadiazole-5-carboxylate
PubChem CID753016
Molecular FormulaC14H10N2O3S
Molecular Weight286.31 g/mol
Exact Mass286.04
IUPAC Name(4-methoxyphenyl) 2,1,3-benzothiadiazole-5-carboxylate
SMILESCOc1ccc(OC(=O)c2ccc3nsnc3c2)cc1
InChIInChI=1S/C14H10N2O3S/c1-18-10-3-5-11(6-4-10)19-14(17)9-2-7-12-13(8-9)16-20-15-12/h2-8H,1H3
InChIKeyUOXKMFIXQJENEX-UHFFFAOYSA-N
XLogP2.92
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2,1,3-benzothiadiazole-5-carboxylate
CID 696381
Benzo[1,2,5]thiadiazole-5-carboxylic acid 2-methoxy-phenyl ester
CID 753020
4-Tert-butylphenyl 2,1,3-benzothiadiazole-5-carboxylate
CID 2874732
sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-benzyl-4-(4-methoxyphenyl)-4-oxobut-2-enoate
CID 23705811
sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[(3-methoxyphenyl)methyl]-4-oxobut-2-enoate
CID 23705869
sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-4-(4-methoxyphenyl)-4-oxobut-2-enoate
CID 23705900
sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[(2-methoxyphenyl)methyl]-4-oxobut-2-enoate
CID 23705901
sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxobut-2-enoate
CID 44294579
sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxobut-2-enoate
CID 44294928
sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(4-methoxyphenyl)-4-oxobut-2-enoate
CID 44295105
Phenyl 2,1,3-benzothiadiazole-5-carboxylate
CID 798047
(4-Methoxyphenyl) 2,1,3-benzoxadiazole-5-carboxylate
CID 2823002

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 2,1,3-benzothiadiazole-5-carboxylate?
The IUPAC name of (4-methoxyphenyl) 2,1,3-benzothiadiazole-5-carboxylate (CID 753016) is (4-methoxyphenyl) 2,1,3-benzothiadiazole-5-carboxylate.
What is the SMILES notation for (4-methoxyphenyl) 2,1,3-benzothiadiazole-5-carboxylate?
The canonical SMILES for (4-methoxyphenyl) 2,1,3-benzothiadiazole-5-carboxylate is COc1ccc(OC(=O)c2ccc3nsnc3c2)cc1.
What is the InChIKey of (4-methoxyphenyl) 2,1,3-benzothiadiazole-5-carboxylate?
The InChIKey is UOXKMFIXQJENEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O3S/c1-18-10-3-5-11(6-4-10)19-14(17)9-2-7-12-13(8-9)16-20-15-12/h2-8H,1H3.
What are the key properties of (4-methoxyphenyl) 2,1,3-benzothiadiazole-5-carboxylate?
(4-methoxyphenyl) 2,1,3-benzothiadiazole-5-carboxylate has a molecular weight of 286.31 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 2,1,3-benzothiadiazole-5-carboxylate is sourced from PubChem (CID 753016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).