methyl 2-(imidazole-1-carbonylamino)-1,3-benzothiazole-6-carboxylate

C13H10N4O3S — CID 130411006

IUPACmethyl 2-(imidazole-1-carbonylamino)-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)n3ccnc3)sc2c1
InChIInChI=1S/C13H10N4O3S/c1-20-11(18)8-2-3-9-10(6-8)21-12(15-9)16-13(19)17-5-4-14-7-17/h2-7H,1H3,(H,15,16,19)
InChIKeyNVZXVVUBFGEMOI-UHFFFAOYSA-N
MW302.31 g/mol
LogP2.36
Rot. Bonds2

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

methyl 2-(imidazole-1-carbonylamino)-1,3-benzothiazole-6-carboxylate (PubChem CID 130411006) has the molecular formula C13H10N4O3S and a molecular weight of 302.31 g/mol. Its IUPAC name is methyl 2-(imidazole-1-carbonylamino)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(imidazole-1-carbonylamino)-1,3-benzothiazole-6-carboxylate
PubChem CID130411006
Molecular FormulaC13H10N4O3S
Molecular Weight302.31 g/mol
Exact Mass302.05
IUPAC Namemethyl 2-(imidazole-1-carbonylamino)-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)n3ccnc3)sc2c1
InChIInChI=1S/C13H10N4O3S/c1-20-11(18)8-2-3-9-10(6-8)21-12(15-9)16-13(19)17-5-4-14-7-17/h2-7H,1H3,(H,15,16,19)
InChIKeyNVZXVVUBFGEMOI-UHFFFAOYSA-N
XLogP2.36
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-(2-methylpropanoylamino)-1,3-benzothiazole-6-carboxylate
CID 4118650
N-(5,6-difluoro-1,3-benzothiazol-2-yl)imidazole-1-carboxamide
CID 88547492
methyl 2-[(4-iodobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128807
methyl 2-[(3,4-dimethoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 4250162
methyl 2-[(4-propan-2-ylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128804
methyl 2-(naphthalene-2-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 4229260
methyl 2-[(3-chloro-4-methylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128805
methyl 4-[[6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-yl]carbamoyl]benzoate
CID 1136431
methyl 2-[(4-methylsulfanyl-2-pyrrol-1-ylbutanoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 121239732
methyl 2-[(3-methylphenyl)carbamoylamino]-1,3-benzothiazole-6-carboxylate
CID 121080649
methyl 2-(3-phenylprop-2-enoylamino)-1,3-benzothiazole-6-carboxylate
CID 4615368
methyl 2-[(2,5-dimethylfuran-3-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
CID 45497418

Frequently Asked Questions

What is the IUPAC name of methyl 2-(imidazole-1-carbonylamino)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-(imidazole-1-carbonylamino)-1,3-benzothiazole-6-carboxylate (CID 130411006) is methyl 2-(imidazole-1-carbonylamino)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-(imidazole-1-carbonylamino)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-(imidazole-1-carbonylamino)-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2nc(NC(=O)n3ccnc3)sc2c1.
What is the InChIKey of methyl 2-(imidazole-1-carbonylamino)-1,3-benzothiazole-6-carboxylate?
The InChIKey is NVZXVVUBFGEMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O3S/c1-20-11(18)8-2-3-9-10(6-8)21-12(15-9)16-13(19)17-5-4-14-7-17/h2-7H,1H3,(H,15,16,19).
What are the key properties of methyl 2-(imidazole-1-carbonylamino)-1,3-benzothiazole-6-carboxylate?
methyl 2-(imidazole-1-carbonylamino)-1,3-benzothiazole-6-carboxylate has a molecular weight of 302.31 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(imidazole-1-carbonylamino)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 130411006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).