(2,4,6-trichlorophenyl) 4-[(2S)-2-[(3-acetyl-1,3-thiazolidine-4-carbonyl)amino]-3-methoxy-3-oxopropyl]benzoate

C23H21Cl3N2O6S — CID 70077789

IUPAC(2,4,6-trichlorophenyl) 4-[(2S)-2-[(3-acetyl-1,3-thiazolidine-4-carbonyl)amino]-3-methoxy-3-oxopropyl]benzoate
SMILESCOC(=O)[C@H](Cc1ccc(C(=O)Oc2c(Cl)cc(Cl)cc2Cl)cc1)NC(=O)C1CSCN1C(C)=O
InChIInChI=1S/C23H21Cl3N2O6S/c1-12(29)28-11-35-10-19(28)21(30)27-18(23(32)33-2)7-13-3-5-14(6-4-13)22(31)34-20-16(25)8-15(24)9-17(20)26/h3-6,8-9,18-19H,7,10-11H2,1-2H3,(H,27,30)/t18-,19?/m0/s1
InChIKeyGZZOOIDYRBRXHY-OYKVQYDMSA-N
MW559.86 g/mol
LogP3.99
Rot. Bonds7

About (2,4,6-trichlorophenyl) 4-[(2S)-2-[(3-acetyl-1,3-thiazolidine-4-carbonyl)amino]-3-methoxy-3-oxopropyl]benzoate

(2,4,6-trichlorophenyl) 4-[(2S)-2-[(3-acetyl-1,3-thiazolidine-4-carbonyl)amino]-3-methoxy-3-oxopropyl]benzoate (PubChem CID 70077789) has the molecular formula C23H21Cl3N2O6S and a molecular weight of 559.86 g/mol. Its IUPAC name is (2,4,6-trichlorophenyl) 4-[(2S)-2-[(3-acetyl-1,3-thiazolidine-4-carbonyl)amino]-3-methoxy-3-oxopropyl]benzoate.

Molecular Properties

Compound Name(2,4,6-trichlorophenyl) 4-[(2S)-2-[(3-acetyl-1,3-thiazolidine-4-carbonyl)amino]-3-methoxy-3-oxopropyl]benzoate
PubChem CID70077789
Molecular FormulaC23H21Cl3N2O6S
Molecular Weight559.86 g/mol
Exact Mass558.02
IUPAC Name(2,4,6-trichlorophenyl) 4-[(2S)-2-[(3-acetyl-1,3-thiazolidine-4-carbonyl)amino]-3-methoxy-3-oxopropyl]benzoate
SMILESCOC(=O)[C@H](Cc1ccc(C(=O)Oc2c(Cl)cc(Cl)cc2Cl)cc1)NC(=O)C1CSCN1C(C)=O
InChIInChI=1S/C23H21Cl3N2O6S/c1-12(29)28-11-35-10-19(28)21(30)27-18(23(32)33-2)7-13-3-5-14(6-4-13)22(31)34-20-16(25)8-15(24)9-17(20)26/h3-6,8-9,18-19H,7,10-11H2,1-2H3,(H,27,30)/t18-,19?/m0/s1
InChIKeyGZZOOIDYRBRXHY-OYKVQYDMSA-N
XLogP3.99
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.86
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trichlorophenyl) 4-[(2S)-2-[(3-acetyl-1,3-thiazolidine-4-carbonyl)amino]-3-methoxy-3-oxopropyl]benzoate?
The IUPAC name of (2,4,6-trichlorophenyl) 4-[(2S)-2-[(3-acetyl-1,3-thiazolidine-4-carbonyl)amino]-3-methoxy-3-oxopropyl]benzoate (CID 70077789) is (2,4,6-trichlorophenyl) 4-[(2S)-2-[(3-acetyl-1,3-thiazolidine-4-carbonyl)amino]-3-methoxy-3-oxopropyl]benzoate.
What is the SMILES notation for (2,4,6-trichlorophenyl) 4-[(2S)-2-[(3-acetyl-1,3-thiazolidine-4-carbonyl)amino]-3-methoxy-3-oxopropyl]benzoate?
The canonical SMILES for (2,4,6-trichlorophenyl) 4-[(2S)-2-[(3-acetyl-1,3-thiazolidine-4-carbonyl)amino]-3-methoxy-3-oxopropyl]benzoate is COC(=O)[C@H](Cc1ccc(C(=O)Oc2c(Cl)cc(Cl)cc2Cl)cc1)NC(=O)C1CSCN1C(C)=O.
What is the InChIKey of (2,4,6-trichlorophenyl) 4-[(2S)-2-[(3-acetyl-1,3-thiazolidine-4-carbonyl)amino]-3-methoxy-3-oxopropyl]benzoate?
The InChIKey is GZZOOIDYRBRXHY-OYKVQYDMSA-N. The full InChI is InChI=1S/C23H21Cl3N2O6S/c1-12(29)28-11-35-10-19(28)21(30)27-18(23(32)33-2)7-13-3-5-14(6-4-13)22(31)34-20-16(25)8-15(24)9-17(20)26/h3-6,8-9,18-19H,7,10-11H2,1-2H3,(H,27,30)/t18-,19?/m0/s1.
What are the key properties of (2,4,6-trichlorophenyl) 4-[(2S)-2-[(3-acetyl-1,3-thiazolidine-4-carbonyl)amino]-3-methoxy-3-oxopropyl]benzoate?
(2,4,6-trichlorophenyl) 4-[(2S)-2-[(3-acetyl-1,3-thiazolidine-4-carbonyl)amino]-3-methoxy-3-oxopropyl]benzoate has a molecular weight of 559.86 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trichlorophenyl) 4-[(2S)-2-[(3-acetyl-1,3-thiazolidine-4-carbonyl)amino]-3-methoxy-3-oxopropyl]benzoate is sourced from PubChem (CID 70077789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).