ethyl 2-(phenoxycarbonylamino)-1,3-benzothiazole-6-carboxylate

C17H14N2O4S — CID 87933804

IUPACethyl 2-(phenoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)Oc3ccccc3)sc2c1
InChIInChI=1S/C17H14N2O4S/c1-2-22-15(20)11-8-9-13-14(10-11)24-16(18-13)19-17(21)23-12-6-4-3-5-7-12/h3-10H,2H2,1H3,(H,18,19,21)
InChIKeyLMVBCWGNBCHAPV-UHFFFAOYSA-N
MW342.38 g/mol
LogP4.08
Rot. Bonds4

About ethyl 2-(phenoxycarbonylamino)-1,3-benzothiazole-6-carboxylate

ethyl 2-(phenoxycarbonylamino)-1,3-benzothiazole-6-carboxylate (PubChem CID 87933804) has the molecular formula C17H14N2O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is ethyl 2-(phenoxycarbonylamino)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(phenoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
PubChem CID87933804
Molecular FormulaC17H14N2O4S
Molecular Weight342.38 g/mol
Exact Mass342.07
IUPAC Nameethyl 2-(phenoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)Oc3ccccc3)sc2c1
InChIInChI=1S/C17H14N2O4S/c1-2-22-15(20)11-8-9-13-14(10-11)24-16(18-13)19-17(21)23-12-6-4-3-5-7-12/h3-10H,2H2,1H3,(H,18,19,21)
InChIKeyLMVBCWGNBCHAPV-UHFFFAOYSA-N
XLogP4.08
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(4-phenoxybutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 108761950
ethyl 2-(phenylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate
CID 108782597
ethyl 2-(2-methylpropoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 108739191
ethyl 2-(butoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 108739192
ethyl 2-[(5-oxo-5-phenylpentanoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 108739216
ethyl 2-[[(2S)-2-bromobutanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 28662348
ethyl 2-(2-ethylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 108739160
ethyl 2-(3-phenylsulfanylpropanoylamino)-1,3-benzothiazole-6-carboxylate
CID 5082324
phenyl N-(6-tert-butyl-1,3-benzothiazol-2-yl)carbamate
CID 53268833
ethyl 2-(3-methylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 29246675
ethyl 2-[(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
CID 43854833
ethyl 2-(furan-2-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 646260

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(phenoxycarbonylamino)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-(phenoxycarbonylamino)-1,3-benzothiazole-6-carboxylate (CID 87933804) is ethyl 2-(phenoxycarbonylamino)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-(phenoxycarbonylamino)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-(phenoxycarbonylamino)-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(NC(=O)Oc3ccccc3)sc2c1.
What is the InChIKey of ethyl 2-(phenoxycarbonylamino)-1,3-benzothiazole-6-carboxylate?
The InChIKey is LMVBCWGNBCHAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4S/c1-2-22-15(20)11-8-9-13-14(10-11)24-16(18-13)19-17(21)23-12-6-4-3-5-7-12/h3-10H,2H2,1H3,(H,18,19,21).
What are the key properties of ethyl 2-(phenoxycarbonylamino)-1,3-benzothiazole-6-carboxylate?
ethyl 2-(phenoxycarbonylamino)-1,3-benzothiazole-6-carboxylate has a molecular weight of 342.38 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(phenoxycarbonylamino)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 87933804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).