(2Z)-2-cyano-N-(2-methoxyphenyl)-2-[3-(4-methoxyphenyl)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-2-ylidene]acetamide

C30H29N3O4S — CID 18875968

IUPAC(2Z)-2-cyano-N-(2-methoxyphenyl)-2-[3-(4-methoxyphenyl)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-2-ylidene]acetamide
SMILESCOc1ccc(N2C(=O)C(Cc3ccc(C(C)C)cc3)S/C2=C(/C#N)C(=O)Nc2ccccc2OC)cc1
InChIInChI=1S/C30H29N3O4S/c1-19(2)21-11-9-20(10-12-21)17-27-29(35)33(22-13-15-23(36-3)16-14-22)30(38-27)24(18-31)28(34)32-25-7-5-6-8-26(25)37-4/h5-16,19,27H,17H2,1-4H3,(H,32,34)/b30-24-
InChIKeyVVKVWXJWLJJTOJ-KRUMMXJUSA-N
MW527.65 g/mol
LogP5.89
Rot. Bonds8

About (2Z)-2-cyano-N-(2-methoxyphenyl)-2-[3-(4-methoxyphenyl)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-2-ylidene]acetamide

(2Z)-2-cyano-N-(2-methoxyphenyl)-2-[3-(4-methoxyphenyl)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-2-ylidene]acetamide (PubChem CID 18875968) has the molecular formula C30H29N3O4S and a molecular weight of 527.65 g/mol. Its IUPAC name is (2Z)-2-cyano-N-(2-methoxyphenyl)-2-[3-(4-methoxyphenyl)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-2-ylidene]acetamide.

Molecular Properties

Compound Name(2Z)-2-cyano-N-(2-methoxyphenyl)-2-[3-(4-methoxyphenyl)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-2-ylidene]acetamide
PubChem CID18875968
Molecular FormulaC30H29N3O4S
Molecular Weight527.65 g/mol
Exact Mass527.19
IUPAC Name(2Z)-2-cyano-N-(2-methoxyphenyl)-2-[3-(4-methoxyphenyl)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-2-ylidene]acetamide
SMILESCOc1ccc(N2C(=O)C(Cc3ccc(C(C)C)cc3)S/C2=C(/C#N)C(=O)Nc2ccccc2OC)cc1
InChIInChI=1S/C30H29N3O4S/c1-19(2)21-11-9-20(10-12-21)17-27-29(35)33(22-13-15-23(36-3)16-14-22)30(38-27)24(18-31)28(34)32-25-7-5-6-8-26(25)37-4/h5-16,19,27H,17H2,1-4H3,(H,32,34)/b30-24-
InChIKeyVVKVWXJWLJJTOJ-KRUMMXJUSA-N
XLogP5.89
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.65
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-cyano-N-(2-methoxyphenyl)-2-[3-(4-methoxyphenyl)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-2-ylidene]acetamide?
The IUPAC name of (2Z)-2-cyano-N-(2-methoxyphenyl)-2-[3-(4-methoxyphenyl)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-2-ylidene]acetamide (CID 18875968) is (2Z)-2-cyano-N-(2-methoxyphenyl)-2-[3-(4-methoxyphenyl)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-2-ylidene]acetamide.
What is the SMILES notation for (2Z)-2-cyano-N-(2-methoxyphenyl)-2-[3-(4-methoxyphenyl)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-2-ylidene]acetamide?
The canonical SMILES for (2Z)-2-cyano-N-(2-methoxyphenyl)-2-[3-(4-methoxyphenyl)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-2-ylidene]acetamide is COc1ccc(N2C(=O)C(Cc3ccc(C(C)C)cc3)S/C2=C(/C#N)C(=O)Nc2ccccc2OC)cc1.
What is the InChIKey of (2Z)-2-cyano-N-(2-methoxyphenyl)-2-[3-(4-methoxyphenyl)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-2-ylidene]acetamide?
The InChIKey is VVKVWXJWLJJTOJ-KRUMMXJUSA-N. The full InChI is InChI=1S/C30H29N3O4S/c1-19(2)21-11-9-20(10-12-21)17-27-29(35)33(22-13-15-23(36-3)16-14-22)30(38-27)24(18-31)28(34)32-25-7-5-6-8-26(25)37-4/h5-16,19,27H,17H2,1-4H3,(H,32,34)/b30-24-.
What are the key properties of (2Z)-2-cyano-N-(2-methoxyphenyl)-2-[3-(4-methoxyphenyl)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-2-ylidene]acetamide?
(2Z)-2-cyano-N-(2-methoxyphenyl)-2-[3-(4-methoxyphenyl)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-2-ylidene]acetamide has a molecular weight of 527.65 g/mol, XLogP of 5.89, 8 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-methoxyphenyl)-2-[3-(4-methoxyphenyl)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-2-ylidene]acetamide is sourced from PubChem (CID 18875968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).