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

C13H12N2O3S — CID 4988879

IUPACmethyl 2-(cyclopropanecarbonylamino)-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)C3CC3)sc2c1
InChIInChI=1S/C13H12N2O3S/c1-18-12(17)8-4-5-9-10(6-8)19-13(14-9)15-11(16)7-2-3-7/h4-7H,2-3H2,1H3,(H,14,15,16)
InChIKeyGWJCSHVMKKGILS-UHFFFAOYSA-N
MW276.32 g/mol
LogP2.43
Rot. Bonds3

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

methyl 2-(cyclopropanecarbonylamino)-1,3-benzothiazole-6-carboxylate (PubChem CID 4988879) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is methyl 2-(cyclopropanecarbonylamino)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(cyclopropanecarbonylamino)-1,3-benzothiazole-6-carboxylate
PubChem CID4988879
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Namemethyl 2-(cyclopropanecarbonylamino)-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)C3CC3)sc2c1
InChIInChI=1S/C13H12N2O3S/c1-18-12(17)8-4-5-9-10(6-8)19-13(14-9)15-11(16)7-2-3-7/h4-7H,2-3H2,1H3,(H,14,15,16)
InChIKeyGWJCSHVMKKGILS-UHFFFAOYSA-N
XLogP2.43
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclopropanecarbonylamino)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-(cyclopropanecarbonylamino)-1,3-benzothiazole-6-carboxylate (CID 4988879) is methyl 2-(cyclopropanecarbonylamino)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-(cyclopropanecarbonylamino)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-(cyclopropanecarbonylamino)-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2nc(NC(=O)C3CC3)sc2c1.
What is the InChIKey of methyl 2-(cyclopropanecarbonylamino)-1,3-benzothiazole-6-carboxylate?
The InChIKey is GWJCSHVMKKGILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-18-12(17)8-4-5-9-10(6-8)19-13(14-9)15-11(16)7-2-3-7/h4-7H,2-3H2,1H3,(H,14,15,16).
What are the key properties of methyl 2-(cyclopropanecarbonylamino)-1,3-benzothiazole-6-carboxylate?
methyl 2-(cyclopropanecarbonylamino)-1,3-benzothiazole-6-carboxylate has a molecular weight of 276.32 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclopropanecarbonylamino)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4988879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).