methyl 2-[(3,4-dimethoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate

C18H16N2O5S — CID 4250162

IUPACmethyl 2-[(3,4-dimethoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)c3ccc(OC)c(OC)c3)sc2c1
InChIInChI=1S/C18H16N2O5S/c1-23-13-7-5-10(8-14(13)24-2)16(21)20-18-19-12-6-4-11(17(22)25-3)9-15(12)26-18/h4-9H,1-3H3,(H,19,20,21)
InChIKeyXCRCTQCGURXROW-UHFFFAOYSA-N
MW372.40 g/mol
LogP3.35
Rot. Bonds5

About methyl 2-[(3,4-dimethoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate

methyl 2-[(3,4-dimethoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 4250162) has the molecular formula C18H16N2O5S and a molecular weight of 372.40 g/mol. Its IUPAC name is methyl 2-[(3,4-dimethoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3,4-dimethoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
PubChem CID4250162
Molecular FormulaC18H16N2O5S
Molecular Weight372.40 g/mol
Exact Mass372.08
IUPAC Namemethyl 2-[(3,4-dimethoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)c3ccc(OC)c(OC)c3)sc2c1
InChIInChI=1S/C18H16N2O5S/c1-23-13-7-5-10(8-14(13)24-2)16(21)20-18-19-12-6-4-11(17(22)25-3)9-15(12)26-18/h4-9H,1-3H3,(H,19,20,21)
InChIKeyXCRCTQCGURXROW-UHFFFAOYSA-N
XLogP3.35
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[(3,4-dimethoxybenzoyl)amino]-1,3-benzothiazol-6-yl]-3,4-dimethoxybenzamide
CID 17273906
N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dimethoxybenzamide
CID 2996365
methyl 2-(naphthalene-2-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 4229260
methyl 2-[(4-iodobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128807
N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-3,4-dimethoxybenzamide
CID 2308587
methyl 2-[(3-chloro-4-methylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128805
methyl 2-[(4-propan-2-ylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128804
methyl 2-[(3-propan-2-yloxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128823
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide
CID 142948743
4-fluoro-3-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 87059661
N-(1,3-benzothiazol-2-yl)-3-ethoxy-4-methoxybenzamide
CID 8882491
methyl 2-(2-methylpropanoylamino)-1,3-benzothiazole-6-carboxylate
CID 4118650

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,4-dimethoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[(3,4-dimethoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate (CID 4250162) is methyl 2-[(3,4-dimethoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[(3,4-dimethoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[(3,4-dimethoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2nc(NC(=O)c3ccc(OC)c(OC)c3)sc2c1.
What is the InChIKey of methyl 2-[(3,4-dimethoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is XCRCTQCGURXROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5S/c1-23-13-7-5-10(8-14(13)24-2)16(21)20-18-19-12-6-4-11(17(22)25-3)9-15(12)26-18/h4-9H,1-3H3,(H,19,20,21).
What are the key properties of methyl 2-[(3,4-dimethoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate?
methyl 2-[(3,4-dimethoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 372.40 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,4-dimethoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4250162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).