2-[(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)amino]-2-oxoacetic acid

C16H12N2O4S — CID 22283377

IUPAC2-[(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)amino]-2-oxoacetic acid
SMILESCOc1ccc(-c2ccccc2)c2sc(NC(=O)C(=O)O)nc12
InChIInChI=1S/C16H12N2O4S/c1-22-11-8-7-10(9-5-3-2-4-6-9)13-12(11)17-16(23-13)18-14(19)15(20)21/h2-8H,1H3,(H,20,21)(H,17,18,19)
InChIKeyIMDVLPRBTUBBND-UHFFFAOYSA-N
MW328.35 g/mol
LogP2.99
Rot. Bonds3

About 2-[(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)amino]-2-oxoacetic acid

2-[(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)amino]-2-oxoacetic acid (PubChem CID 22283377) has the molecular formula C16H12N2O4S and a molecular weight of 328.35 g/mol. Its IUPAC name is 2-[(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)amino]-2-oxoacetic acid
PubChem CID22283377
Molecular FormulaC16H12N2O4S
Molecular Weight328.35 g/mol
Exact Mass328.05
IUPAC Name2-[(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)amino]-2-oxoacetic acid
SMILESCOc1ccc(-c2ccccc2)c2sc(NC(=O)C(=O)O)nc12
InChIInChI=1S/C16H12N2O4S/c1-22-11-8-7-10(9-5-3-2-4-6-9)13-12(11)17-16(23-13)18-14(19)15(20)21/h2-8H,1H3,(H,20,21)(H,17,18,19)
InChIKeyIMDVLPRBTUBBND-UHFFFAOYSA-N
XLogP2.99
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 22283126
N-(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide
CID 10109223
N-(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)morpholine-4-carboxamide
CID 10155956
4-(ethylaminomethyl)-N-(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)benzamide
CID 22283069
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)benzamide
CID 7192494
N-(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)-4-(propylaminomethyl)benzamide;hydrochloride
CID 22283213
N-(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)-4-[(2-methylimidazol-1-yl)methyl]benzamide
CID 22283032
2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid
CID 12689382
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide
CID 7254756
N-(4-methoxy-7-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-methylpropanamide
CID 146652560
[7-(cyclohexen-1-yl)-4-methoxy-1,3-benzothiazol-2-yl]carbamic acid
CID 22719553
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
CID 2150728

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)amino]-2-oxoacetic acid?
The IUPAC name of 2-[(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)amino]-2-oxoacetic acid (CID 22283377) is 2-[(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)amino]-2-oxoacetic acid?
The canonical SMILES for 2-[(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)amino]-2-oxoacetic acid is COc1ccc(-c2ccccc2)c2sc(NC(=O)C(=O)O)nc12.
What is the InChIKey of 2-[(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)amino]-2-oxoacetic acid?
The InChIKey is IMDVLPRBTUBBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4S/c1-22-11-8-7-10(9-5-3-2-4-6-9)13-12(11)17-16(23-13)18-14(19)15(20)21/h2-8H,1H3,(H,20,21)(H,17,18,19).
What are the key properties of 2-[(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)amino]-2-oxoacetic acid?
2-[(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)amino]-2-oxoacetic acid has a molecular weight of 328.35 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)amino]-2-oxoacetic acid is sourced from PubChem (CID 22283377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).