[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate

C20H15ClN2O3S2 — CID 51507395

IUPAC[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESO=C(C[C@H]1Sc2ccccc2NC1=O)OCc1csc(-c2ccccc2Cl)n1
InChIInChI=1S/C20H15ClN2O3S2/c21-14-6-2-1-5-13(14)20-22-12(11-27-20)10-26-18(24)9-17-19(25)23-15-7-3-4-8-16(15)28-17/h1-8,11,17H,9-10H2,(H,23,25)/t17-/m1/s1
InChIKeyTWBWYJUZDMWEQG-QGZVFWFLSA-N
MW430.94 g/mol
LogP5.01
Rot. Bonds5

About [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate

[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (PubChem CID 51507395) has the molecular formula C20H15ClN2O3S2 and a molecular weight of 430.94 g/mol. Its IUPAC name is [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.

Molecular Properties

Compound Name[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
PubChem CID51507395
Molecular FormulaC20H15ClN2O3S2
Molecular Weight430.94 g/mol
Exact Mass430.02
IUPAC Name[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESO=C(C[C@H]1Sc2ccccc2NC1=O)OCc1csc(-c2ccccc2Cl)n1
InChIInChI=1S/C20H15ClN2O3S2/c21-14-6-2-1-5-13(14)20-22-12(11-27-20)10-26-18(24)9-17-19(25)23-15-7-3-4-8-16(15)28-17/h1-8,11,17H,9-10H2,(H,23,25)/t17-/m1/s1
InChIKeyTWBWYJUZDMWEQG-QGZVFWFLSA-N
XLogP5.01
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.94
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 41209311
(2-chloro-6-fluorophenyl)methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276636
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 42966675
(8-methylimidazo[1,2-a]pyridin-2-yl)methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 16570097
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7609144
methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 718690
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 8841400
[(1R)-1-(2-chlorophenyl)ethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276895
(3-methylphenyl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276927
[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate
CID 167780209
(3-carbamoylphenyl)methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 55641778
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276494

Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The IUPAC name of [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (CID 51507395) is [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.
What is the SMILES notation for [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The canonical SMILES for [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is O=C(C[C@H]1Sc2ccccc2NC1=O)OCc1csc(-c2ccccc2Cl)n1.
What is the InChIKey of [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The InChIKey is TWBWYJUZDMWEQG-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H15ClN2O3S2/c21-14-6-2-1-5-13(14)20-22-12(11-27-20)10-26-18(24)9-17-19(25)23-15-7-3-4-8-16(15)28-17/h1-8,11,17H,9-10H2,(H,23,25)/t17-/m1/s1.
What are the key properties of [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate has a molecular weight of 430.94 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is sourced from PubChem (CID 51507395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).