[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate

C26H23NO6S2 — CID 16513187

IUPAC[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
SMILESCOc1cc(C(=O)COC(=O)c2ccc(CSc3nc4ccccc4s3)cc2)cc(OC)c1OC
InChIInChI=1S/C26H23NO6S2/c1-30-21-12-18(13-22(31-2)24(21)32-3)20(28)14-33-25(29)17-10-8-16(9-11-17)15-34-26-27-19-6-4-5-7-23(19)35-26/h4-13H,14-15H2,1-3H3
InChIKeyVRUWUEGPNJCMHC-UHFFFAOYSA-N
MW509.61 g/mol
LogP5.65
Rot. Bonds10

About [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate

[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate (PubChem CID 16513187) has the molecular formula C26H23NO6S2 and a molecular weight of 509.61 g/mol. Its IUPAC name is [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
PubChem CID16513187
Molecular FormulaC26H23NO6S2
Molecular Weight509.61 g/mol
Exact Mass509.10
IUPAC Name[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
SMILESCOc1cc(C(=O)COC(=O)c2ccc(CSc3nc4ccccc4s3)cc2)cc(OC)c1OC
InChIInChI=1S/C26H23NO6S2/c1-30-21-12-18(13-22(31-2)24(21)32-3)20(28)14-33-25(29)17-10-8-16(9-11-17)15-34-26-27-19-6-4-5-7-23(19)35-26/h4-13H,14-15H2,1-3H3
InChIKeyVRUWUEGPNJCMHC-UHFFFAOYSA-N
XLogP5.65
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.61
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
CID 16513148
5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-methoxybenzonitrile
CID 65341795
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]benzamide
CID 3916329
(2-naphthalen-2-yl-2-oxoethyl) 3,4,5-trimethoxybenzoate
CID 40612973
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
CID 16513152
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
CID 55422426
methyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-methoxybenzoate
CID 46184555
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
CID 16513162
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
CID 43015049
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-phenylquinoline-4-carboxylate
CID 23733264
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(3-methylbutanoyl)benzohydrazide
CID 9399058
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 2359364

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate?
The IUPAC name of [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate (CID 16513187) is [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate.
What is the SMILES notation for [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate?
The canonical SMILES for [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate is COc1cc(C(=O)COC(=O)c2ccc(CSc3nc4ccccc4s3)cc2)cc(OC)c1OC.
What is the InChIKey of [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate?
The InChIKey is VRUWUEGPNJCMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO6S2/c1-30-21-12-18(13-22(31-2)24(21)32-3)20(28)14-33-25(29)17-10-8-16(9-11-17)15-34-26-27-19-6-4-5-7-23(19)35-26/h4-13H,14-15H2,1-3H3.
What are the key properties of [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate?
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate has a molecular weight of 509.61 g/mol, XLogP of 5.65, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate is sourced from PubChem (CID 16513187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).