cyclohexylmethyl N-[2-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]carbamate

C35H39FN4O6S — CID 142861702

IUPACcyclohexylmethyl N-[2-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]carbamate
SMILESCOc1ccc(CCN2C(=O)C(c3ccc(NC(=O)CNC(=O)OCC4CCCCC4)cc3)S/C2=N\c2cccc(F)c2)cc1OC
InChIInChI=1S/C35H39FN4O6S/c1-44-29-16-11-23(19-30(29)45-2)17-18-40-33(42)32(47-34(40)39-28-10-6-9-26(36)20-28)25-12-14-27(15-13-25)38-31(41)21-37-35(43)46-22-24-7-4-3-5-8-24/h6,9-16,19-20,24,32H,3-5,7-8,17-18,21-22H2,1-2H3,(H,37,43)(H,38,41)/b39-34-
InChIKeyJMMQNQDJQQUAIZ-RSHGFABKSA-N
MW662.78 g/mol
LogP6.63
Rot. Bonds12

About cyclohexylmethyl N-[2-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]carbamate

cyclohexylmethyl N-[2-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]carbamate (PubChem CID 142861702) has the molecular formula C35H39FN4O6S and a molecular weight of 662.78 g/mol. Its IUPAC name is cyclohexylmethyl N-[2-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namecyclohexylmethyl N-[2-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]carbamate
PubChem CID142861702
Molecular FormulaC35H39FN4O6S
Molecular Weight662.78 g/mol
Exact Mass662.26
IUPAC Namecyclohexylmethyl N-[2-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]carbamate
SMILESCOc1ccc(CCN2C(=O)C(c3ccc(NC(=O)CNC(=O)OCC4CCCCC4)cc3)S/C2=N\c2cccc(F)c2)cc1OC
InChIInChI=1S/C35H39FN4O6S/c1-44-29-16-11-23(19-30(29)45-2)17-18-40-33(42)32(47-34(40)39-28-10-6-9-26(36)20-28)25-12-14-27(15-13-25)38-31(41)21-37-35(43)46-22-24-7-4-3-5-8-24/h6,9-16,19-20,24,32H,3-5,7-8,17-18,21-22H2,1-2H3,(H,37,43)(H,38,41)/b39-34-
InChIKeyJMMQNQDJQQUAIZ-RSHGFABKSA-N
XLogP6.63
TPSA118.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.78
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl N-[2-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]carbamate?
The IUPAC name of cyclohexylmethyl N-[2-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]carbamate (CID 142861702) is cyclohexylmethyl N-[2-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]carbamate.
What is the SMILES notation for cyclohexylmethyl N-[2-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]carbamate?
The canonical SMILES for cyclohexylmethyl N-[2-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]carbamate is COc1ccc(CCN2C(=O)C(c3ccc(NC(=O)CNC(=O)OCC4CCCCC4)cc3)S/C2=N\c2cccc(F)c2)cc1OC.
What is the InChIKey of cyclohexylmethyl N-[2-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]carbamate?
The InChIKey is JMMQNQDJQQUAIZ-RSHGFABKSA-N. The full InChI is InChI=1S/C35H39FN4O6S/c1-44-29-16-11-23(19-30(29)45-2)17-18-40-33(42)32(47-34(40)39-28-10-6-9-26(36)20-28)25-12-14-27(15-13-25)38-31(41)21-37-35(43)46-22-24-7-4-3-5-8-24/h6,9-16,19-20,24,32H,3-5,7-8,17-18,21-22H2,1-2H3,(H,37,43)(H,38,41)/b39-34-.
What are the key properties of cyclohexylmethyl N-[2-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]carbamate?
cyclohexylmethyl N-[2-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]carbamate has a molecular weight of 662.78 g/mol, XLogP of 6.63, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl N-[2-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 142861702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).