(2Z)-2-cyano-N-(2,3-dimethylphenyl)-2-[(5Z)-3-(2,6-dimethylphenyl)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide

C36H31N3O3S — CID 6532980

IUPAC(2Z)-2-cyano-N-(2,3-dimethylphenyl)-2-[(5Z)-3-(2,6-dimethylphenyl)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide
SMILESCc1cccc(NC(=O)/C(C#N)=c2\s/c(=C\c3cccc(OCc4ccccc4)c3)c(=O)n2-c2c(C)cccc2C)c1C
InChIInChI=1S/C36H31N3O3S/c1-23-11-9-18-31(26(23)4)38-34(40)30(21-37)36-39(33-24(2)12-8-13-25(33)3)35(41)32(43-36)20-28-16-10-17-29(19-28)42-22-27-14-6-5-7-15-27/h5-20H,22H2,1-4H3,(H,38,40)/b32-20-,36-30-
InChIKeyRWPMAFPGAFEZAJ-FOYGOFTJSA-N
MW585.73 g/mol
LogP5.85
Rot. Bonds7

About (2Z)-2-cyano-N-(2,3-dimethylphenyl)-2-[(5Z)-3-(2,6-dimethylphenyl)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide

(2Z)-2-cyano-N-(2,3-dimethylphenyl)-2-[(5Z)-3-(2,6-dimethylphenyl)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide (PubChem CID 6532980) has the molecular formula C36H31N3O3S and a molecular weight of 585.73 g/mol. Its IUPAC name is (2Z)-2-cyano-N-(2,3-dimethylphenyl)-2-[(5Z)-3-(2,6-dimethylphenyl)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide.

Molecular Properties

Compound Name(2Z)-2-cyano-N-(2,3-dimethylphenyl)-2-[(5Z)-3-(2,6-dimethylphenyl)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide
PubChem CID6532980
Molecular FormulaC36H31N3O3S
Molecular Weight585.73 g/mol
Exact Mass585.21
IUPAC Name(2Z)-2-cyano-N-(2,3-dimethylphenyl)-2-[(5Z)-3-(2,6-dimethylphenyl)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide
SMILESCc1cccc(NC(=O)/C(C#N)=c2\s/c(=C\c3cccc(OCc4ccccc4)c3)c(=O)n2-c2c(C)cccc2C)c1C
InChIInChI=1S/C36H31N3O3S/c1-23-11-9-18-31(26(23)4)38-34(40)30(21-37)36-39(33-24(2)12-8-13-25(33)3)35(41)32(43-36)20-28-16-10-17-29(19-28)42-22-27-14-6-5-7-15-27/h5-20H,22H2,1-4H3,(H,38,40)/b32-20-,36-30-
InChIKeyRWPMAFPGAFEZAJ-FOYGOFTJSA-N
XLogP5.85
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.73
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-cyano-N-(2,3-dimethylphenyl)-2-[(5Z)-3-(2,6-dimethylphenyl)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide?
The IUPAC name of (2Z)-2-cyano-N-(2,3-dimethylphenyl)-2-[(5Z)-3-(2,6-dimethylphenyl)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide (CID 6532980) is (2Z)-2-cyano-N-(2,3-dimethylphenyl)-2-[(5Z)-3-(2,6-dimethylphenyl)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide.
What is the SMILES notation for (2Z)-2-cyano-N-(2,3-dimethylphenyl)-2-[(5Z)-3-(2,6-dimethylphenyl)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide?
The canonical SMILES for (2Z)-2-cyano-N-(2,3-dimethylphenyl)-2-[(5Z)-3-(2,6-dimethylphenyl)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide is Cc1cccc(NC(=O)/C(C#N)=c2\s/c(=C\c3cccc(OCc4ccccc4)c3)c(=O)n2-c2c(C)cccc2C)c1C.
What is the InChIKey of (2Z)-2-cyano-N-(2,3-dimethylphenyl)-2-[(5Z)-3-(2,6-dimethylphenyl)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide?
The InChIKey is RWPMAFPGAFEZAJ-FOYGOFTJSA-N. The full InChI is InChI=1S/C36H31N3O3S/c1-23-11-9-18-31(26(23)4)38-34(40)30(21-37)36-39(33-24(2)12-8-13-25(33)3)35(41)32(43-36)20-28-16-10-17-29(19-28)42-22-27-14-6-5-7-15-27/h5-20H,22H2,1-4H3,(H,38,40)/b32-20-,36-30-.
What are the key properties of (2Z)-2-cyano-N-(2,3-dimethylphenyl)-2-[(5Z)-3-(2,6-dimethylphenyl)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide?
(2Z)-2-cyano-N-(2,3-dimethylphenyl)-2-[(5Z)-3-(2,6-dimethylphenyl)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide has a molecular weight of 585.73 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-cyano-N-(2,3-dimethylphenyl)-2-[(5Z)-3-(2,6-dimethylphenyl)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide is sourced from PubChem (CID 6532980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).