methyl 2-(1,3-benzothiazol-6-ylamino)-2-oxoacetate

C10H8N2O3S — CID 107800350

IUPACmethyl 2-(1,3-benzothiazol-6-ylamino)-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1ccc2ncsc2c1
InChIInChI=1S/C10H8N2O3S/c1-15-10(14)9(13)12-6-2-3-7-8(4-6)16-5-11-7/h2-5H,1H3,(H,12,13)
InChIKeyNCVMEMFJCYKCIH-UHFFFAOYSA-N
MW236.25 g/mol
LogP1.41
Rot. Bonds1

About methyl 2-(1,3-benzothiazol-6-ylamino)-2-oxoacetate

methyl 2-(1,3-benzothiazol-6-ylamino)-2-oxoacetate (PubChem CID 107800350) has the molecular formula C10H8N2O3S and a molecular weight of 236.25 g/mol. Its IUPAC name is methyl 2-(1,3-benzothiazol-6-ylamino)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(1,3-benzothiazol-6-ylamino)-2-oxoacetate
PubChem CID107800350
Molecular FormulaC10H8N2O3S
Molecular Weight236.25 g/mol
Exact Mass236.03
IUPAC Namemethyl 2-(1,3-benzothiazol-6-ylamino)-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1ccc2ncsc2c1
InChIInChI=1S/C10H8N2O3S/c1-15-10(14)9(13)12-6-2-3-7-8(4-6)16-5-11-7/h2-5H,1H3,(H,12,13)
InChIKeyNCVMEMFJCYKCIH-UHFFFAOYSA-N
XLogP1.41
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-methoxy-1,3-benzothiazol-6-amine
CID 90120001
2-amino-N-(1,3-benzothiazol-6-yl)-2-methylpropanamide
CID 83634070
N-(1,3-benzothiazol-6-yl)-2-bromobutanamide
CID 107804110
2-amino-N-(1,3-benzothiazol-6-yl)-2-ethylbutanamide
CID 107805169
N-(1,3-benzothiazol-6-yl)-2-(methylamino)propanamide
CID 107805211
3-(1,3-benzothiazol-6-ylamino)-2,2-dimethyl-3-oxopropanoic acid
CID 114002723
N-(1,3-benzothiazol-6-yl)-4-methylbenzamide
CID 2337792
N-(1,3-benzothiazol-6-yl)-3,5-dihydroxybenzamide
CID 104938868
N-(1,3-benzothiazol-6-yl)-5-(methylamino)pyridine-2-carboxamide
CID 107801394
2-amino-N-(1,3-benzothiazol-6-yl)-2-methylbutanamide
CID 114003191
2-amino-N-(1,3-benzothiazol-6-yl)-6-methoxybenzamide
CID 107802446
N-(1,3-benzothiazol-6-yl)-2,3-dimethoxybenzamide
CID 18585483

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-benzothiazol-6-ylamino)-2-oxoacetate?
The IUPAC name of methyl 2-(1,3-benzothiazol-6-ylamino)-2-oxoacetate (CID 107800350) is methyl 2-(1,3-benzothiazol-6-ylamino)-2-oxoacetate.
What is the SMILES notation for methyl 2-(1,3-benzothiazol-6-ylamino)-2-oxoacetate?
The canonical SMILES for methyl 2-(1,3-benzothiazol-6-ylamino)-2-oxoacetate is COC(=O)C(=O)Nc1ccc2ncsc2c1.
What is the InChIKey of methyl 2-(1,3-benzothiazol-6-ylamino)-2-oxoacetate?
The InChIKey is NCVMEMFJCYKCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3S/c1-15-10(14)9(13)12-6-2-3-7-8(4-6)16-5-11-7/h2-5H,1H3,(H,12,13).
What are the key properties of methyl 2-(1,3-benzothiazol-6-ylamino)-2-oxoacetate?
methyl 2-(1,3-benzothiazol-6-ylamino)-2-oxoacetate has a molecular weight of 236.25 g/mol, XLogP of 1.41, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-benzothiazol-6-ylamino)-2-oxoacetate is sourced from PubChem (CID 107800350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).