methyl 4-(2,1,3-benzothiadiazole-5-carbonylamino)-3-methoxybenzoate

C16H13N3O4S — CID 122150755

IUPACmethyl 4-(2,1,3-benzothiadiazole-5-carbonylamino)-3-methoxybenzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc3nsnc3c2)c(OC)c1
InChIInChI=1S/C16H13N3O4S/c1-22-14-8-10(16(21)23-2)4-6-12(14)17-15(20)9-3-5-11-13(7-9)19-24-18-11/h3-8H,1-2H3,(H,17,20)
InChIKeyANJHVFCTTWMTBO-UHFFFAOYSA-N
MW343.36 g/mol
LogP2.74
Rot. Bonds4

About methyl 4-(2,1,3-benzothiadiazole-5-carbonylamino)-3-methoxybenzoate

methyl 4-(2,1,3-benzothiadiazole-5-carbonylamino)-3-methoxybenzoate (PubChem CID 122150755) has the molecular formula C16H13N3O4S and a molecular weight of 343.36 g/mol. Its IUPAC name is methyl 4-(2,1,3-benzothiadiazole-5-carbonylamino)-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-(2,1,3-benzothiadiazole-5-carbonylamino)-3-methoxybenzoate
PubChem CID122150755
Molecular FormulaC16H13N3O4S
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC Namemethyl 4-(2,1,3-benzothiadiazole-5-carbonylamino)-3-methoxybenzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc3nsnc3c2)c(OC)c1
InChIInChI=1S/C16H13N3O4S/c1-22-14-8-10(16(21)23-2)4-6-12(14)17-15(20)9-3-5-11-13(7-9)19-24-18-11/h3-8H,1-2H3,(H,17,20)
InChIKeyANJHVFCTTWMTBO-UHFFFAOYSA-N
XLogP2.74
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-methoxypyrimidin-4-yl)-2,1,3-benzothiadiazole-5-carboxamide
CID 71795732
methyl 3-[(3-methoxy-4-methylbenzoyl)amino]-4-methylbenzoate
CID 16604939
N-(2-fluorophenyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 798045
N-(4-bromo-2-chlorophenyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 17313577
methyl 2-(2,1,3-benzothiadiazole-5-carbonylcarbamothioylamino)benzoate
CID 17099248
methyl 4-[(2-chloroacetyl)amino]-3-methoxybenzoate
CID 83318590
methyl 2-[(3,4-dimethoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 4250162
N-phenyl-2,1,3-benzothiadiazole-5-carboxamide
CID 684852
methyl 3-[(4-chloro-2,5-dimethoxyphenyl)carbamoyl]benzoate
CID 46485057
2-(2,1,3-benzothiadiazole-5-carbonylamino)benzoate
CID 6919302
N-(4-propan-2-ylphenyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 17274164
N-(2-chloro-4,5-dimethoxyphenyl)quinoxaline-6-carboxamide
CID 17443015

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,1,3-benzothiadiazole-5-carbonylamino)-3-methoxybenzoate?
The IUPAC name of methyl 4-(2,1,3-benzothiadiazole-5-carbonylamino)-3-methoxybenzoate (CID 122150755) is methyl 4-(2,1,3-benzothiadiazole-5-carbonylamino)-3-methoxybenzoate.
What is the SMILES notation for methyl 4-(2,1,3-benzothiadiazole-5-carbonylamino)-3-methoxybenzoate?
The canonical SMILES for methyl 4-(2,1,3-benzothiadiazole-5-carbonylamino)-3-methoxybenzoate is COC(=O)c1ccc(NC(=O)c2ccc3nsnc3c2)c(OC)c1.
What is the InChIKey of methyl 4-(2,1,3-benzothiadiazole-5-carbonylamino)-3-methoxybenzoate?
The InChIKey is ANJHVFCTTWMTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4S/c1-22-14-8-10(16(21)23-2)4-6-12(14)17-15(20)9-3-5-11-13(7-9)19-24-18-11/h3-8H,1-2H3,(H,17,20).
What are the key properties of methyl 4-(2,1,3-benzothiadiazole-5-carbonylamino)-3-methoxybenzoate?
methyl 4-(2,1,3-benzothiadiazole-5-carbonylamino)-3-methoxybenzoate has a molecular weight of 343.36 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,1,3-benzothiadiazole-5-carbonylamino)-3-methoxybenzoate is sourced from PubChem (CID 122150755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).