methyl 3-(1,3-benzothiazole-6-carbonylamino)benzoate

C16H12N2O3S — CID 4797242

IUPACmethyl 3-(1,3-benzothiazole-6-carbonylamino)benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc3ncsc3c2)c1
InChIInChI=1S/C16H12N2O3S/c1-21-16(20)11-3-2-4-12(7-11)18-15(19)10-5-6-13-14(8-10)22-9-17-13/h2-9H,1H3,(H,18,19)
InChIKeyRDLDMJHMFSUUOI-UHFFFAOYSA-N
MW312.35 g/mol
LogP3.34
Rot. Bonds3

About methyl 3-(1,3-benzothiazole-6-carbonylamino)benzoate

methyl 3-(1,3-benzothiazole-6-carbonylamino)benzoate (PubChem CID 4797242) has the molecular formula C16H12N2O3S and a molecular weight of 312.35 g/mol. Its IUPAC name is methyl 3-(1,3-benzothiazole-6-carbonylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-(1,3-benzothiazole-6-carbonylamino)benzoate
PubChem CID4797242
Molecular FormulaC16H12N2O3S
Molecular Weight312.35 g/mol
Exact Mass312.06
IUPAC Namemethyl 3-(1,3-benzothiazole-6-carbonylamino)benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc3ncsc3c2)c1
InChIInChI=1S/C16H12N2O3S/c1-21-16(20)11-3-2-4-12(7-11)18-15(19)10-5-6-13-14(8-10)22-9-17-13/h2-9H,1H3,(H,18,19)
InChIKeyRDLDMJHMFSUUOI-UHFFFAOYSA-N
XLogP3.34
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole-6-carboxamide
CID 2488235
N-(2,6-dimethylphenyl)-1,3-benzothiazole-6-carboxamide
CID 16546690
N-(3,4-dipropoxyphenyl)-1,3-benzothiazole-6-carboxamide
CID 24643722
N-[3-(1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole-6-carboxamide
CID 7096358
N-(1,3-benzothiazol-6-yl)-3-hydroxy-4-methylbenzamide
CID 103956522
methyl 3-[(3-bromo-4-fluorobenzoyl)amino]benzoate
CID 103706368
N-(4-cyanophenyl)-1,3-benzothiazole-6-carboxamide
CID 2092315
(1-anilino-1-oxopropan-2-yl) 1,3-benzothiazole-6-carboxylate
CID 3287449
methyl 3-[(4-cyanobenzoyl)amino]benzoate
CID 2676472
N-dibenzofuran-2-yl-1,3-benzothiazole-6-carboxamide
CID 16552316
N-(1,3-benzothiazol-5-yl)-1,3-benzothiazole-5-carboxamide
CID 131934820
3-[(4-methoxycarbonylbenzoyl)amino]benzoic acid
CID 45425987

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-benzothiazole-6-carbonylamino)benzoate?
The IUPAC name of methyl 3-(1,3-benzothiazole-6-carbonylamino)benzoate (CID 4797242) is methyl 3-(1,3-benzothiazole-6-carbonylamino)benzoate.
What is the SMILES notation for methyl 3-(1,3-benzothiazole-6-carbonylamino)benzoate?
The canonical SMILES for methyl 3-(1,3-benzothiazole-6-carbonylamino)benzoate is COC(=O)c1cccc(NC(=O)c2ccc3ncsc3c2)c1.
What is the InChIKey of methyl 3-(1,3-benzothiazole-6-carbonylamino)benzoate?
The InChIKey is RDLDMJHMFSUUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3S/c1-21-16(20)11-3-2-4-12(7-11)18-15(19)10-5-6-13-14(8-10)22-9-17-13/h2-9H,1H3,(H,18,19).
What are the key properties of methyl 3-(1,3-benzothiazole-6-carbonylamino)benzoate?
methyl 3-(1,3-benzothiazole-6-carbonylamino)benzoate has a molecular weight of 312.35 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,3-benzothiazole-6-carbonylamino)benzoate is sourced from PubChem (CID 4797242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).