ethyl 2-[(3S)-2-[(4-chlorophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate

C18H18ClNO4S — CID 24747542

IUPACethyl 2-[(3S)-2-[(4-chlorophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
SMILESCCOC(=O)C[C@H]1c2ccccc2S(=O)(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H18ClNO4S/c1-2-24-18(21)11-16-15-5-3-4-6-17(15)25(22,23)20(16)12-13-7-9-14(19)10-8-13/h3-10,16H,2,11-12H2,1H3/t16-/m0/s1
InChIKeyNEVJQQIXCCJHNP-INIZCTEOSA-N
MW379.87 g/mol
LogP3.54
Rot. Bonds5

About ethyl 2-[(3S)-2-[(4-chlorophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate

ethyl 2-[(3S)-2-[(4-chlorophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate (PubChem CID 24747542) has the molecular formula C18H18ClNO4S and a molecular weight of 379.87 g/mol. Its IUPAC name is ethyl 2-[(3S)-2-[(4-chlorophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S)-2-[(4-chlorophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
PubChem CID24747542
Molecular FormulaC18H18ClNO4S
Molecular Weight379.87 g/mol
Exact Mass379.06
IUPAC Nameethyl 2-[(3S)-2-[(4-chlorophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
SMILESCCOC(=O)C[C@H]1c2ccccc2S(=O)(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H18ClNO4S/c1-2-24-18(21)11-16-15-5-3-4-6-17(15)25(22,23)20(16)12-13-7-9-14(19)10-8-13/h3-10,16H,2,11-12H2,1H3/t16-/m0/s1
InChIKeyNEVJQQIXCCJHNP-INIZCTEOSA-N
XLogP3.54
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(3S)-2-[(4-chlorophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

2-[(3S)-2-[(4-chlorophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
CID 25011294
ethyl 2-[(3S)-2-benzyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
CID 25011212
ethyl 2-[(3S)-2-(3-methoxyphenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
CID 24747483
2-[(3S)-1,1-dioxo-2-(pyridin-4-ylmethyl)-3H-1,2-benzothiazol-3-yl]acetic acid
CID 25011298
2-[2-(4-chlorophenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
CID 59613842
(E)-3-ethoxy-3-hydroxy-2-[2-[(4-nitrophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]prop-2-enenitrile
CID 10001885
methyl 2-[(3S)-5-fluoro-1,1-dioxo-2-(pyridin-4-ylmethyl)-3H-1,2-benzothiazol-3-yl]acetate
CID 25011327
ethyl 2-(2-hydroxy-1-methyl-3H-indazol-3-yl)acetate
CID 175038908
(3S,4R)-3-[(4-chlorophenyl)methyl]-2-(2-hydroxyethyl)-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol
CID 51690815
ethyl 2-[[4-(4-chlorophenyl)phenyl]methylamino]acetate
CID 23033394
2-[2-(4-methylphenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
CID 59613983
ethyl (2R,3R)-1-(4-chlorophenyl)-3-phenylaziridine-2-carboxylate
CID 11808800

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S)-2-[(4-chlorophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[(3S)-2-[(4-chlorophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate (CID 24747542) is ethyl 2-[(3S)-2-[(4-chlorophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S)-2-[(4-chlorophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3S)-2-[(4-chlorophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate is CCOC(=O)C[C@H]1c2ccccc2S(=O)(=O)N1Cc1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[(3S)-2-[(4-chlorophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate?
The InChIKey is NEVJQQIXCCJHNP-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18ClNO4S/c1-2-24-18(21)11-16-15-5-3-4-6-17(15)25(22,23)20(16)12-13-7-9-14(19)10-8-13/h3-10,16H,2,11-12H2,1H3/t16-/m0/s1.
What are the key properties of ethyl 2-[(3S)-2-[(4-chlorophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate?
ethyl 2-[(3S)-2-[(4-chlorophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate has a molecular weight of 379.87 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S)-2-[(4-chlorophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate is sourced from PubChem (CID 24747542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).