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

C20H14N2O3S — CID 4670523

IUPACmethyl 2-(naphthalene-1-carbonylamino)-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)c3cccc4ccccc34)sc2c1
InChIInChI=1S/C20H14N2O3S/c1-25-19(24)13-9-10-16-17(11-13)26-20(21-16)22-18(23)15-8-4-6-12-5-2-3-7-14(12)15/h2-11H,1H3,(H,21,22,23)
InChIKeyBCYPHGILZMHIGH-UHFFFAOYSA-N
MW362.41 g/mol
LogP4.49
Rot. Bonds3

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

methyl 2-(naphthalene-1-carbonylamino)-1,3-benzothiazole-6-carboxylate (PubChem CID 4670523) has the molecular formula C20H14N2O3S and a molecular weight of 362.41 g/mol. Its IUPAC name is methyl 2-(naphthalene-1-carbonylamino)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(naphthalene-1-carbonylamino)-1,3-benzothiazole-6-carboxylate
PubChem CID4670523
Molecular FormulaC20H14N2O3S
Molecular Weight362.41 g/mol
Exact Mass362.07
IUPAC Namemethyl 2-(naphthalene-1-carbonylamino)-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)c3cccc4ccccc34)sc2c1
InChIInChI=1S/C20H14N2O3S/c1-25-19(24)13-9-10-16-17(11-13)26-20(21-16)22-18(23)15-8-4-6-12-5-2-3-7-14(12)15/h2-11H,1H3,(H,21,22,23)
InChIKeyBCYPHGILZMHIGH-UHFFFAOYSA-N
XLogP4.49
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(naphthalene-1-carbonylamino)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-(naphthalene-1-carbonylamino)-1,3-benzothiazole-6-carboxylate (CID 4670523) is methyl 2-(naphthalene-1-carbonylamino)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-(naphthalene-1-carbonylamino)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-(naphthalene-1-carbonylamino)-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2nc(NC(=O)c3cccc4ccccc34)sc2c1.
What is the InChIKey of methyl 2-(naphthalene-1-carbonylamino)-1,3-benzothiazole-6-carboxylate?
The InChIKey is BCYPHGILZMHIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O3S/c1-25-19(24)13-9-10-16-17(11-13)26-20(21-16)22-18(23)15-8-4-6-12-5-2-3-7-14(12)15/h2-11H,1H3,(H,21,22,23).
What are the key properties of methyl 2-(naphthalene-1-carbonylamino)-1,3-benzothiazole-6-carboxylate?
methyl 2-(naphthalene-1-carbonylamino)-1,3-benzothiazole-6-carboxylate has a molecular weight of 362.41 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(naphthalene-1-carbonylamino)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4670523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).