methyl 3-[[[4-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]-3-methylbenzoyl]amino]methyl]-1,3-thiazolidine-4-carboxylate

C27H26Cl2N2O4S — CID 66558273

IUPACmethyl 3-[[[4-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]-3-methylbenzoyl]amino]methyl]-1,3-thiazolidine-4-carboxylate
SMILESCOC(=O)C1CSCN1CNC(=O)c1ccc(OC(c2ccc(Cl)cc2)c2ccccc2Cl)c(C)c1
InChIInChI=1S/C27H26Cl2N2O4S/c1-17-13-19(26(32)30-15-31-16-36-14-23(31)27(33)34-2)9-12-24(17)35-25(18-7-10-20(28)11-8-18)21-5-3-4-6-22(21)29/h3-13,23,25H,14-16H2,1-2H3,(H,30,32)
InChIKeyRCTIIHIDNCRYFW-UHFFFAOYSA-N
MW545.49 g/mol
LogP5.71
Rot. Bonds8

About methyl 3-[[[4-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]-3-methylbenzoyl]amino]methyl]-1,3-thiazolidine-4-carboxylate

methyl 3-[[[4-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]-3-methylbenzoyl]amino]methyl]-1,3-thiazolidine-4-carboxylate (PubChem CID 66558273) has the molecular formula C27H26Cl2N2O4S and a molecular weight of 545.49 g/mol. Its IUPAC name is methyl 3-[[[4-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]-3-methylbenzoyl]amino]methyl]-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[[4-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]-3-methylbenzoyl]amino]methyl]-1,3-thiazolidine-4-carboxylate
PubChem CID66558273
Molecular FormulaC27H26Cl2N2O4S
Molecular Weight545.49 g/mol
Exact Mass544.10
IUPAC Namemethyl 3-[[[4-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]-3-methylbenzoyl]amino]methyl]-1,3-thiazolidine-4-carboxylate
SMILESCOC(=O)C1CSCN1CNC(=O)c1ccc(OC(c2ccc(Cl)cc2)c2ccccc2Cl)c(C)c1
InChIInChI=1S/C27H26Cl2N2O4S/c1-17-13-19(26(32)30-15-31-16-36-14-23(31)27(33)34-2)9-12-24(17)35-25(18-7-10-20(28)11-8-18)21-5-3-4-6-22(21)29/h3-13,23,25H,14-16H2,1-2H3,(H,30,32)
InChIKeyRCTIIHIDNCRYFW-UHFFFAOYSA-N
XLogP5.71
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.49
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[4-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]-3-methylbenzoyl]amino]methyl]-1,3-thiazolidine-4-carboxylate?
The IUPAC name of methyl 3-[[[4-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]-3-methylbenzoyl]amino]methyl]-1,3-thiazolidine-4-carboxylate (CID 66558273) is methyl 3-[[[4-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]-3-methylbenzoyl]amino]methyl]-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for methyl 3-[[[4-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]-3-methylbenzoyl]amino]methyl]-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for methyl 3-[[[4-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]-3-methylbenzoyl]amino]methyl]-1,3-thiazolidine-4-carboxylate is COC(=O)C1CSCN1CNC(=O)c1ccc(OC(c2ccc(Cl)cc2)c2ccccc2Cl)c(C)c1.
What is the InChIKey of methyl 3-[[[4-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]-3-methylbenzoyl]amino]methyl]-1,3-thiazolidine-4-carboxylate?
The InChIKey is RCTIIHIDNCRYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N2O4S/c1-17-13-19(26(32)30-15-31-16-36-14-23(31)27(33)34-2)9-12-24(17)35-25(18-7-10-20(28)11-8-18)21-5-3-4-6-22(21)29/h3-13,23,25H,14-16H2,1-2H3,(H,30,32).
What are the key properties of methyl 3-[[[4-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]-3-methylbenzoyl]amino]methyl]-1,3-thiazolidine-4-carboxylate?
methyl 3-[[[4-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]-3-methylbenzoyl]amino]methyl]-1,3-thiazolidine-4-carboxylate has a molecular weight of 545.49 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[4-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]-3-methylbenzoyl]amino]methyl]-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 66558273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).