[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

C30H29ClN2O5S2 — CID 21058145

IUPAC[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
SMILESCOc1ccc(OC(=O)[C@@H]2N(C(C)=O)[C@H](c3ccccc3)SC2(C)C)c(C2Sc3cc(Cl)ccc3N2C(C)=O)c1
InChIInChI=1S/C30H29ClN2O5S2/c1-17(34)32-23-13-11-20(31)15-25(23)39-28(32)22-16-21(37-5)12-14-24(22)38-29(36)26-30(3,4)40-27(33(26)18(2)35)19-9-7-6-8-10-19/h6-16,26-28H,1-5H3/t26-,27-,28?/m0/s1
InChIKeyGFOWYEIMOUPRRY-ZLBDCPSSSA-N
MW597.16 g/mol
LogP6.85
Rot. Bonds5

About [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

[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 (PubChem CID 21058145) has the molecular formula C30H29ClN2O5S2 and a molecular weight of 597.16 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID21058145
Molecular FormulaC30H29ClN2O5S2
Molecular Weight597.16 g/mol
Exact Mass596.12
IUPAC Name[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
SMILESCOc1ccc(OC(=O)[C@@H]2N(C(C)=O)[C@H](c3ccccc3)SC2(C)C)c(C2Sc3cc(Cl)ccc3N2C(C)=O)c1
InChIInChI=1S/C30H29ClN2O5S2/c1-17(34)32-23-13-11-20(31)15-25(23)39-28(32)22-16-21(37-5)12-14-24(22)38-29(36)26-30(3,4)40-27(33(26)18(2)35)19-9-7-6-8-10-19/h6-16,26-28H,1-5H3/t26-,27-,28?/m0/s1
InChIKeyGFOWYEIMOUPRRY-ZLBDCPSSSA-N
XLogP6.85
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.16
LogP ≤ 56.85
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] (2R,4R)-3-acetyl-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 58700770
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
3-acetyl-5,5-dimethyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 3850217
1-[2-[2-[3-(dimethylamino)propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone
CID 13335767
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
1-[2-[2-[3-[cyclohexyl(methyl)amino]propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone
CID 13335802
1-[2-[5-methoxy-2-[4-[2-(3,4,5-trimethoxyphenyl)ethylamino]butoxy]phenyl]-2H-1,3-benzothiazol-3-yl]ethanone
CID 14089108
6-chloro-2-[5-methoxy-2-[3-[2-methoxyethyl(propan-2-yl)amino]propoxy]phenyl]-2H-1,3-benzothiazole-3-carbaldehyde
CID 88542962
1-[(3aS,8bS)-1-(benzenesulfonyl)-7-methoxy-2-phenyl-3a,8b-dihydro-2H-[1,3]oxazolo[5,4-b]indol-4-yl]ethanone
CID 102259833
2-(2,5-dimethoxyphenyl)-N-phenyl-1,3-thiazolidine-3-carboxamide
CID 3309757
(E)-but-2-enedioic acid;7-chloro-2-[2-[5-[cyclohexyl(methyl)amino]pentoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one
CID 70418417
(2S,4S)-2-(2-methoxyphenyl)-5,5-dimethyl-3-propanoyl-1,3-thiazolidine-4-carboxylic acid
CID 14617887

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1ccc(OC(=O)[C@@H]2N(C(C)=O)[C@H](c3ccccc3)SC2(C)C)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] (2S,4S)-3-acetyl-5,5-dimethyl-2-phenyl-1,3-thiazolidine-4-carboxylate?
The InChIKey is GFOWYEIMOUPRRY-ZLBDCPSSSA-N. The full InChI is InChI=1S/C30H29ClN2O5S2/c1-17(34)32-23-13-11-20(31)15-25(23)39-28(32)22-16-21(37-5)12-14-24(22)38-29(36)26-30(3,4)40-27(33(26)18(2)35)19-9-7-6-8-10-19/h6-16,26-28H,1-5H3/t26-,27-,28?/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 597.16 g/mol, XLogP of 6.85, 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] (2S,4S)-3-acetyl-5,5-dimethyl-2-phenyl-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 21058145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).