benzyl 2-[(3-hydroxypyridine-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate

C21H15N3O4S — CID 139337507

IUPACbenzyl 2-[(3-hydroxypyridine-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
SMILESO=C(OCc1ccccc1)c1ccc2nc(NC(=O)c3ncccc3O)sc2c1
InChIInChI=1S/C21H15N3O4S/c25-16-7-4-10-22-18(16)19(26)24-21-23-15-9-8-14(11-17(15)29-21)20(27)28-12-13-5-2-1-3-6-13/h1-11,25H,12H2,(H,23,24,26)
InChIKeyJISJGJKLEMRSDS-UHFFFAOYSA-N
MW405.44 g/mol
LogP4.01
Rot. Bonds5

About benzyl 2-[(3-hydroxypyridine-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate

benzyl 2-[(3-hydroxypyridine-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 139337507) has the molecular formula C21H15N3O4S and a molecular weight of 405.44 g/mol. Its IUPAC name is benzyl 2-[(3-hydroxypyridine-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[(3-hydroxypyridine-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
PubChem CID139337507
Molecular FormulaC21H15N3O4S
Molecular Weight405.44 g/mol
Exact Mass405.08
IUPAC Namebenzyl 2-[(3-hydroxypyridine-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
SMILESO=C(OCc1ccccc1)c1ccc2nc(NC(=O)c3ncccc3O)sc2c1
InChIInChI=1S/C21H15N3O4S/c25-16-7-4-10-22-18(16)19(26)24-21-23-15-9-8-14(11-17(15)29-21)20(27)28-12-13-5-2-1-3-6-13/h1-11,25H,12H2,(H,23,24,26)
InChIKeyJISJGJKLEMRSDS-UHFFFAOYSA-N
XLogP4.01
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-hydroxy-N-[6-[hydroxy(phenyl)methyl]-1,3-benzothiazol-2-yl]pyridine-2-carboxamide
CID 139337427
ethyl 2-[(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
CID 43854833
N-[6-[(dicyanomethylideneamino)methyl]-1,3-benzothiazol-2-yl]-3-hydroxypyridine-2-carboxamide
CID 167710165
ethyl 2-(furan-2-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 646260
2-benzamido-1,3-benzothiazole-6-carboxylic acid
CID 19622650
3-amino-N-(6-methyl-1,3-benzothiazol-2-yl)pyridine-2-carboxamide
CID 104740830
ethyl 2-(phenoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 87933804
propyl 2-(benzylamino)-1,3-benzothiazole-6-carboxylate
CID 82549746
N-(6-chloro-1,3-benzothiazol-2-yl)-3-phenylmethoxybenzamide
CID 4505668
ethyl 2-(phenylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate
CID 108782597
methyl 2-(naphthalene-2-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 4229260
butyl 2-[(5-phenylfuran-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17127835

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(3-hydroxypyridine-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of benzyl 2-[(3-hydroxypyridine-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate (CID 139337507) is benzyl 2-[(3-hydroxypyridine-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for benzyl 2-[(3-hydroxypyridine-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for benzyl 2-[(3-hydroxypyridine-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate is O=C(OCc1ccccc1)c1ccc2nc(NC(=O)c3ncccc3O)sc2c1.
What is the InChIKey of benzyl 2-[(3-hydroxypyridine-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is JISJGJKLEMRSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O4S/c25-16-7-4-10-22-18(16)19(26)24-21-23-15-9-8-14(11-17(15)29-21)20(27)28-12-13-5-2-1-3-6-13/h1-11,25H,12H2,(H,23,24,26).
What are the key properties of benzyl 2-[(3-hydroxypyridine-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate?
benzyl 2-[(3-hydroxypyridine-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 405.44 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(3-hydroxypyridine-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 139337507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).