ethyl 2-[(3-chloroquinoxalin-2-yl)amino]-1,3-benzothiazole-6-carboxylate

C18H13ClN4O2S — CID 108776103

IUPACethyl 2-[(3-chloroquinoxalin-2-yl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(Nc3nc4ccccc4nc3Cl)sc2c1
InChIInChI=1S/C18H13ClN4O2S/c1-2-25-17(24)10-7-8-13-14(9-10)26-18(22-13)23-16-15(19)20-11-5-3-4-6-12(11)21-16/h3-9H,2H2,1H3,(H,21,22,23)
InChIKeyPZZBHJXPGDCIEI-UHFFFAOYSA-N
MW384.85 g/mol
LogP4.81
Rot. Bonds4

About ethyl 2-[(3-chloroquinoxalin-2-yl)amino]-1,3-benzothiazole-6-carboxylate

ethyl 2-[(3-chloroquinoxalin-2-yl)amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 108776103) has the molecular formula C18H13ClN4O2S and a molecular weight of 384.85 g/mol. Its IUPAC name is ethyl 2-[(3-chloroquinoxalin-2-yl)amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-chloroquinoxalin-2-yl)amino]-1,3-benzothiazole-6-carboxylate
PubChem CID108776103
Molecular FormulaC18H13ClN4O2S
Molecular Weight384.85 g/mol
Exact Mass384.04
IUPAC Nameethyl 2-[(3-chloroquinoxalin-2-yl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(Nc3nc4ccccc4nc3Cl)sc2c1
InChIInChI=1S/C18H13ClN4O2S/c1-2-25-17(24)10-7-8-13-14(9-10)26-18(22-13)23-16-15(19)20-11-5-3-4-6-12(11)21-16/h3-9H,2H2,1H3,(H,21,22,23)
InChIKeyPZZBHJXPGDCIEI-UHFFFAOYSA-N
XLogP4.81
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.85
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[(3-chloroquinoxalin-2-yl)amino]-1,3-benzothiazol-6-yl]acetamide
CID 17272077
ethyl 2-[(6-phenylpyridazin-3-yl)amino]-1,3-benzothiazole-6-carboxylate
CID 108776058
ethyl 2-(phenoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 87933804
ethyl 2-[(2-methylphenyl)methylamino]-1,3-benzothiazole-6-carboxylate
CID 110827349
ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
CID 3378109
ethyl 2-(phenylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate
CID 108782597
ethyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]pyridine-4-carboxylate
CID 108773602
ethyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzimidazole-5-carboxylate
CID 86656917
ethyl 2-(2-ethylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 108739160
ethyl 2-(2-chlorophenyl)-1,3-benzothiazole-6-carboxylate
CID 95930233
ethyl 2-[(5-oxo-5-phenylpentanoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 108739216
ethyl 2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 108739239

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-chloroquinoxalin-2-yl)amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[(3-chloroquinoxalin-2-yl)amino]-1,3-benzothiazole-6-carboxylate (CID 108776103) is ethyl 2-[(3-chloroquinoxalin-2-yl)amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[(3-chloroquinoxalin-2-yl)amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[(3-chloroquinoxalin-2-yl)amino]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(Nc3nc4ccccc4nc3Cl)sc2c1.
What is the InChIKey of ethyl 2-[(3-chloroquinoxalin-2-yl)amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is PZZBHJXPGDCIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O2S/c1-2-25-17(24)10-7-8-13-14(9-10)26-18(22-13)23-16-15(19)20-11-5-3-4-6-12(11)21-16/h3-9H,2H2,1H3,(H,21,22,23).
What are the key properties of ethyl 2-[(3-chloroquinoxalin-2-yl)amino]-1,3-benzothiazole-6-carboxylate?
ethyl 2-[(3-chloroquinoxalin-2-yl)amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 384.85 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-chloroquinoxalin-2-yl)amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 108776103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).