methyl 4-[4-(5-methoxycarbonyl-2,1,3-benzothiadiazol-4-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxylate

C22H14N4O4S2 — CID 170312161

IUPACmethyl 4-[4-(5-methoxycarbonyl-2,1,3-benzothiadiazol-4-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxylate
SMILESCOC(=O)c1ccc2nsnc2c1-c1ccc(-c2c(C(=O)OC)ccc3nsnc23)cc1
InChIInChI=1S/C22H14N4O4S2/c1-29-21(27)13-7-9-15-19(25-31-23-15)17(13)11-3-5-12(6-4-11)18-14(22(28)30-2)8-10-16-20(18)26-32-24-16/h3-10H,1-2H3
InChIKeyREXNRCFBDULGKJ-UHFFFAOYSA-N
MW462.51 g/mol
LogP4.60
Rot. Bonds4

About methyl 4-[4-(5-methoxycarbonyl-2,1,3-benzothiadiazol-4-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxylate

methyl 4-[4-(5-methoxycarbonyl-2,1,3-benzothiadiazol-4-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxylate (PubChem CID 170312161) has the molecular formula C22H14N4O4S2 and a molecular weight of 462.51 g/mol. Its IUPAC name is methyl 4-[4-(5-methoxycarbonyl-2,1,3-benzothiadiazol-4-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(5-methoxycarbonyl-2,1,3-benzothiadiazol-4-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxylate
PubChem CID170312161
Molecular FormulaC22H14N4O4S2
Molecular Weight462.51 g/mol
Exact Mass462.05
IUPAC Namemethyl 4-[4-(5-methoxycarbonyl-2,1,3-benzothiadiazol-4-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxylate
SMILESCOC(=O)c1ccc2nsnc2c1-c1ccc(-c2c(C(=O)OC)ccc3nsnc23)cc1
InChIInChI=1S/C22H14N4O4S2/c1-29-21(27)13-7-9-15-19(25-31-23-15)17(13)11-3-5-12(6-4-11)18-14(22(28)30-2)8-10-16-20(18)26-32-24-16/h3-10H,1-2H3
InChIKeyREXNRCFBDULGKJ-UHFFFAOYSA-N
XLogP4.60
TPSA104.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[4-(5-methoxycarbonyl-2,1,3-benzothiadiazol-4-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxylate with MolForge

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Related Compounds

methyl 4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-hydroxybenzoate
CID 71612164
methyl 4-(2,1,3-benzothiadiazol-4-ylsulfinylamino)-2-hydroxybenzoate
CID 130370086
methyl 1-(2,1,3-benzothiadiazol-4-yl)-2-methyl-5-phenylpyrrole-3-carboxylate
CID 917127
methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-fluorobenzoate
CID 67202118
tetramethyl naphthalene-1,4,5,8-tetracarboxylate
CID 520552
4-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)benzonitrile
CID 137255828
methyl 1-(4-methylphenyl)naphthalene-2-carboxylate
CID 139635247
methyl 2,4-dichloro-3-(1,2,5-thiadiazol-3-yl)benzoate
CID 56993361
methyl 2-[[2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]acetyl]amino]benzoate
CID 20856855
dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate;ethane
CID 143693059
dimethyl 2,3-dimethoxybenzene-1,4-dicarboxylate
CID 10682339
4-(4-carboxy-3-methoxycarbonylphenyl)-2-methoxycarbonylbenzoic acid;dihydrochloride
CID 175770469

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(5-methoxycarbonyl-2,1,3-benzothiadiazol-4-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxylate?
The IUPAC name of methyl 4-[4-(5-methoxycarbonyl-2,1,3-benzothiadiazol-4-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxylate (CID 170312161) is methyl 4-[4-(5-methoxycarbonyl-2,1,3-benzothiadiazol-4-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxylate.
What is the SMILES notation for methyl 4-[4-(5-methoxycarbonyl-2,1,3-benzothiadiazol-4-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxylate?
The canonical SMILES for methyl 4-[4-(5-methoxycarbonyl-2,1,3-benzothiadiazol-4-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxylate is COC(=O)c1ccc2nsnc2c1-c1ccc(-c2c(C(=O)OC)ccc3nsnc23)cc1.
What is the InChIKey of methyl 4-[4-(5-methoxycarbonyl-2,1,3-benzothiadiazol-4-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxylate?
The InChIKey is REXNRCFBDULGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N4O4S2/c1-29-21(27)13-7-9-15-19(25-31-23-15)17(13)11-3-5-12(6-4-11)18-14(22(28)30-2)8-10-16-20(18)26-32-24-16/h3-10H,1-2H3.
What are the key properties of methyl 4-[4-(5-methoxycarbonyl-2,1,3-benzothiadiazol-4-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxylate?
methyl 4-[4-(5-methoxycarbonyl-2,1,3-benzothiadiazol-4-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxylate has a molecular weight of 462.51 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(5-methoxycarbonyl-2,1,3-benzothiadiazol-4-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxylate is sourced from PubChem (CID 170312161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).