[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 1,3-benzothiazole-6-carboxylate

C20H18N2O5S — CID 7190294

IUPAC[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 1,3-benzothiazole-6-carboxylate
SMILESCC(C)OC(=O)c1ccc(NC(=O)COC(=O)c2ccc3ncsc3c2)cc1
InChIInChI=1S/C20H18N2O5S/c1-12(2)27-20(25)13-3-6-15(7-4-13)22-18(23)10-26-19(24)14-5-8-16-17(9-14)28-11-21-16/h3-9,11-12H,10H2,1-2H3,(H,22,23)
InChIKeyDGUIZUWTWLCQST-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.66
Rot. Bonds6

About [2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 1,3-benzothiazole-6-carboxylate

[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 1,3-benzothiazole-6-carboxylate (PubChem CID 7190294) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is [2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 1,3-benzothiazole-6-carboxylate
PubChem CID7190294
Molecular FormulaC20H18N2O5S
Molecular Weight398.44 g/mol
Exact Mass398.09
IUPAC Name[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 1,3-benzothiazole-6-carboxylate
SMILESCC(C)OC(=O)c1ccc(NC(=O)COC(=O)c2ccc3ncsc3c2)cc1
InChIInChI=1S/C20H18N2O5S/c1-12(2)27-20(25)13-3-6-15(7-4-13)22-18(23)10-26-19(24)14-5-8-16-17(9-14)28-11-21-16/h3-9,11-12H,10H2,1-2H3,(H,22,23)
InChIKeyDGUIZUWTWLCQST-UHFFFAOYSA-N
XLogP3.66
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[4-(dimethylamino)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2597041
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 7190429
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2596743
(2-acetamido-2-oxoethyl) 1,3-benzothiazole-6-carboxylate
CID 2561880
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1,3-benzothiazole-6-carboxylate
CID 2597185
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 26004569
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 1,3-benzothiazole-6-carboxylate
CID 7190331
[2-(2,5-dimethylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2597123
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 7276374
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 4797418
[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 4-ethoxy-3-methoxybenzoate
CID 7416061
(1-anilino-1-oxopropan-2-yl) 1,3-benzothiazole-6-carboxylate
CID 3287449

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 1,3-benzothiazole-6-carboxylate?
The IUPAC name of [2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 1,3-benzothiazole-6-carboxylate (CID 7190294) is [2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for [2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 1,3-benzothiazole-6-carboxylate is CC(C)OC(=O)c1ccc(NC(=O)COC(=O)c2ccc3ncsc3c2)cc1.
What is the InChIKey of [2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 1,3-benzothiazole-6-carboxylate?
The InChIKey is DGUIZUWTWLCQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5S/c1-12(2)27-20(25)13-3-6-15(7-4-13)22-18(23)10-26-19(24)14-5-8-16-17(9-14)28-11-21-16/h3-9,11-12H,10H2,1-2H3,(H,22,23).
What are the key properties of [2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 1,3-benzothiazole-6-carboxylate?
[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 1,3-benzothiazole-6-carboxylate has a molecular weight of 398.44 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 7190294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).