[2-(3-acetyl-6-chloro-2H-1,3-benzothiazol-2-yl)-4-methoxyphenyl] (2R,4R)-3-acetyl-2-phenyl-1,3-thiazolidine-4-carboxylate

C28H25ClN2O5S2 — CID 58700770

IUPAC[2-(3-acetyl-6-chloro-2H-1,3-benzothiazol-2-yl)-4-methoxyphenyl] (2R,4R)-3-acetyl-2-phenyl-1,3-thiazolidine-4-carboxylate
SMILESCOc1ccc(OC(=O)[C@@H]2CS[C@H](c3ccccc3)N2C(C)=O)c(C2Sc3cc(Cl)ccc3N2C(C)=O)c1
InChIInChI=1S/C28H25ClN2O5S2/c1-16(32)30-22-11-9-19(29)13-25(22)38-27(30)21-14-20(35-3)10-12-24(21)36-28(34)23-15-37-26(31(23)17(2)33)18-7-5-4-6-8-18/h4-14,23,26-27H,15H2,1-3H3/t23-,26+,27?/m0/s1
InChIKeyYJBCUACNOVDUOJ-SQBRYUAOSA-N
MW569.10 g/mol
LogP6.07
Rot. Bonds5

About [2-(3-acetyl-6-chloro-2H-1,3-benzothiazol-2-yl)-4-methoxyphenyl] (2R,4R)-3-acetyl-2-phenyl-1,3-thiazolidine-4-carboxylate

[2-(3-acetyl-6-chloro-2H-1,3-benzothiazol-2-yl)-4-methoxyphenyl] (2R,4R)-3-acetyl-2-phenyl-1,3-thiazolidine-4-carboxylate (PubChem CID 58700770) has the molecular formula C28H25ClN2O5S2 and a molecular weight of 569.10 g/mol. Its IUPAC name is [2-(3-acetyl-6-chloro-2H-1,3-benzothiazol-2-yl)-4-methoxyphenyl] (2R,4R)-3-acetyl-2-phenyl-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Name[2-(3-acetyl-6-chloro-2H-1,3-benzothiazol-2-yl)-4-methoxyphenyl] (2R,4R)-3-acetyl-2-phenyl-1,3-thiazolidine-4-carboxylate
PubChem CID58700770
Molecular FormulaC28H25ClN2O5S2
Molecular Weight569.10 g/mol
Exact Mass568.09
IUPAC Name[2-(3-acetyl-6-chloro-2H-1,3-benzothiazol-2-yl)-4-methoxyphenyl] (2R,4R)-3-acetyl-2-phenyl-1,3-thiazolidine-4-carboxylate
SMILESCOc1ccc(OC(=O)[C@@H]2CS[C@H](c3ccccc3)N2C(C)=O)c(C2Sc3cc(Cl)ccc3N2C(C)=O)c1
InChIInChI=1S/C28H25ClN2O5S2/c1-16(32)30-22-11-9-19(29)13-25(22)38-27(30)21-14-20(35-3)10-12-24(21)36-28(34)23-15-37-26(31(23)17(2)33)18-7-5-4-6-8-18/h4-14,23,26-27H,15H2,1-3H3/t23-,26+,27?/m0/s1
InChIKeyYJBCUACNOVDUOJ-SQBRYUAOSA-N
XLogP6.07
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.10
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-(3-acetyl-6-chloro-2H-1,3-benzothiazol-2-yl)-4-methoxyphenyl] (2S,4S)-3-acetyl-5,5-dimethyl-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 21058145
1-[6-chloro-2-[2-[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]ethoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone
CID 69013065
1-[2-[2-[3-(dimethylamino)propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone
CID 13335767
(2R,4R)-3-acetyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 759136
1-[6-chloro-2-[2-[3-[2-ethoxyethyl(propan-2-yl)amino]propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone;5-hydroxyhex-5-en-2-one
CID 144714686
propan-2-yl 2-(3-chlorophenyl)-3-(2,4-dimethoxybenzoyl)-1,3-thiazolidine-4-carboxylate
CID 4652700
1-[2-[2-[3-[cyclohexyl(methyl)amino]propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone
CID 13335802
(2S,4S)-3-acetyl-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 7231223
(2R)-2-(3-methoxyphenyl)-1,3-thiazolidine-3,4-dicarboxylic acid
CID 90789628
(2S,4S)-3-(3,5-dimethoxybenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 7330974
methyl (2R,4R)-3-(2-chlorobenzoyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 1061758
1-[(2S,4R)-2-(4-chlorophenyl)-4-(4-phenylpiperazine-1-carbonyl)-1,3-thiazolidin-3-yl]ethanone
CID 1098245

Frequently Asked Questions

What is the IUPAC name of [2-(3-acetyl-6-chloro-2H-1,3-benzothiazol-2-yl)-4-methoxyphenyl] (2R,4R)-3-acetyl-2-phenyl-1,3-thiazolidine-4-carboxylate?
The IUPAC name of [2-(3-acetyl-6-chloro-2H-1,3-benzothiazol-2-yl)-4-methoxyphenyl] (2R,4R)-3-acetyl-2-phenyl-1,3-thiazolidine-4-carboxylate (CID 58700770) is [2-(3-acetyl-6-chloro-2H-1,3-benzothiazol-2-yl)-4-methoxyphenyl] (2R,4R)-3-acetyl-2-phenyl-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for [2-(3-acetyl-6-chloro-2H-1,3-benzothiazol-2-yl)-4-methoxyphenyl] (2R,4R)-3-acetyl-2-phenyl-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for [2-(3-acetyl-6-chloro-2H-1,3-benzothiazol-2-yl)-4-methoxyphenyl] (2R,4R)-3-acetyl-2-phenyl-1,3-thiazolidine-4-carboxylate is COc1ccc(OC(=O)[C@@H]2CS[C@H](c3ccccc3)N2C(C)=O)c(C2Sc3cc(Cl)ccc3N2C(C)=O)c1.
What is the InChIKey of [2-(3-acetyl-6-chloro-2H-1,3-benzothiazol-2-yl)-4-methoxyphenyl] (2R,4R)-3-acetyl-2-phenyl-1,3-thiazolidine-4-carboxylate?
The InChIKey is YJBCUACNOVDUOJ-SQBRYUAOSA-N. The full InChI is InChI=1S/C28H25ClN2O5S2/c1-16(32)30-22-11-9-19(29)13-25(22)38-27(30)21-14-20(35-3)10-12-24(21)36-28(34)23-15-37-26(31(23)17(2)33)18-7-5-4-6-8-18/h4-14,23,26-27H,15H2,1-3H3/t23-,26+,27?/m0/s1.
What are the key properties of [2-(3-acetyl-6-chloro-2H-1,3-benzothiazol-2-yl)-4-methoxyphenyl] (2R,4R)-3-acetyl-2-phenyl-1,3-thiazolidine-4-carboxylate?
[2-(3-acetyl-6-chloro-2H-1,3-benzothiazol-2-yl)-4-methoxyphenyl] (2R,4R)-3-acetyl-2-phenyl-1,3-thiazolidine-4-carboxylate has a molecular weight of 569.10 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetyl-6-chloro-2H-1,3-benzothiazol-2-yl)-4-methoxyphenyl] (2R,4R)-3-acetyl-2-phenyl-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 58700770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).