methyl 2-(2-methylpropanoylamino)-1,3-benzothiazole-6-carboxylate

C13H14N2O3S — CID 4118650

IUPACmethyl 2-(2-methylpropanoylamino)-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)C(C)C)sc2c1
InChIInChI=1S/C13H14N2O3S/c1-7(2)11(16)15-13-14-9-5-4-8(12(17)18-3)6-10(9)19-13/h4-7H,1-3H3,(H,14,15,16)
InChIKeyNIGXAXIRUWJIHQ-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.68
Rot. Bonds3

About methyl 2-(2-methylpropanoylamino)-1,3-benzothiazole-6-carboxylate

methyl 2-(2-methylpropanoylamino)-1,3-benzothiazole-6-carboxylate (PubChem CID 4118650) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is methyl 2-(2-methylpropanoylamino)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-methylpropanoylamino)-1,3-benzothiazole-6-carboxylate
PubChem CID4118650
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Namemethyl 2-(2-methylpropanoylamino)-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)C(C)C)sc2c1
InChIInChI=1S/C13H14N2O3S/c1-7(2)11(16)15-13-14-9-5-4-8(12(17)18-3)6-10(9)19-13/h4-7H,1-3H3,(H,14,15,16)
InChIKeyNIGXAXIRUWJIHQ-UHFFFAOYSA-N
XLogP2.68
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(4-propan-2-ylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128804
methyl 2-[(4-iodobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128807
propan-2-yl 2-acetamido-1,3-benzothiazole-6-carboxylate
CID 15103757
methyl 2-[(3-propan-2-yloxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128823
methyl 2-[(3,4-dimethoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 4250162
methyl 2-(naphthalene-2-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 4229260
2-(2,3-dimethylbutanoylamino)-1,3-benzothiazole-6-carboxylic acid
CID 65348581
methyl 2-(imidazole-1-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 130411006
ethyl 2-(2-ethylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 108739160
2-[2-(2-methylpropanoylamino)-1,3-benzothiazol-6-yl]acetic acid
CID 29247596
methyl 2-[(3-chloro-4-methylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128805
N-(2-acetamido-1,3-benzothiazol-6-yl)-2-methylpropanamide
CID 46290994

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methylpropanoylamino)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-(2-methylpropanoylamino)-1,3-benzothiazole-6-carboxylate (CID 4118650) is methyl 2-(2-methylpropanoylamino)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-(2-methylpropanoylamino)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-(2-methylpropanoylamino)-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2nc(NC(=O)C(C)C)sc2c1.
What is the InChIKey of methyl 2-(2-methylpropanoylamino)-1,3-benzothiazole-6-carboxylate?
The InChIKey is NIGXAXIRUWJIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-7(2)11(16)15-13-14-9-5-4-8(12(17)18-3)6-10(9)19-13/h4-7H,1-3H3,(H,14,15,16).
What are the key properties of methyl 2-(2-methylpropanoylamino)-1,3-benzothiazole-6-carboxylate?
methyl 2-(2-methylpropanoylamino)-1,3-benzothiazole-6-carboxylate has a molecular weight of 278.33 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methylpropanoylamino)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4118650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).