N-(3,4-dimethylphenyl)-2-[(2E,5S)-4-oxo-2-(prop-1-en-2-ylhydrazinylidene)-1,3-thiazolidin-5-yl]acetamide

C16H20N4O2S — CID 135828133

IUPACN-(3,4-dimethylphenyl)-2-[(2E,5S)-4-oxo-2-(prop-1-en-2-ylhydrazinylidene)-1,3-thiazolidin-5-yl]acetamide
SMILESC=C(C)N/N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(C)c(C)c2)S1
InChIInChI=1S/C16H20N4O2S/c1-9(2)19-20-16-18-15(22)13(23-16)8-14(21)17-12-6-5-10(3)11(4)7-12/h5-7,13,19H,1,8H2,2-4H3,(H,17,21)(H,18,20,22)/t13-/m0/s1
InChIKeyCQDFPPHAOLDQRZ-ZDUSSCGKSA-N
MW332.43 g/mol
LogP2.26
Rot. Bonds5

About N-(3,4-dimethylphenyl)-2-[(2E,5S)-4-oxo-2-(prop-1-en-2-ylhydrazinylidene)-1,3-thiazolidin-5-yl]acetamide

N-(3,4-dimethylphenyl)-2-[(2E,5S)-4-oxo-2-(prop-1-en-2-ylhydrazinylidene)-1,3-thiazolidin-5-yl]acetamide (PubChem CID 135828133) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[(2E,5S)-4-oxo-2-(prop-1-en-2-ylhydrazinylidene)-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-[(2E,5S)-4-oxo-2-(prop-1-en-2-ylhydrazinylidene)-1,3-thiazolidin-5-yl]acetamide
PubChem CID135828133
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC NameN-(3,4-dimethylphenyl)-2-[(2E,5S)-4-oxo-2-(prop-1-en-2-ylhydrazinylidene)-1,3-thiazolidin-5-yl]acetamide
SMILESC=C(C)N/N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(C)c(C)c2)S1
InChIInChI=1S/C16H20N4O2S/c1-9(2)19-20-16-18-15(22)13(23-16)8-14(21)17-12-6-5-10(3)11(4)7-12/h5-7,13,19H,1,8H2,2-4H3,(H,17,21)(H,18,20,22)/t13-/m0/s1
InChIKeyCQDFPPHAOLDQRZ-ZDUSSCGKSA-N
XLogP2.26
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2-[(2Z,5S)-4-oxo-2-(prop-1-en-2-ylhydrazinylidene)-1,3-thiazolidin-5-yl]acetamide
CID 135828139
2-[(2E,5S)-2-(acetylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-bromophenyl)acetamide
CID 135725374
N-(3,4-dimethylphenyl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 700800
2-[(5R)-2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 135833982
2-[(2E,5R)-2-(acetylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide
CID 135725400
N-(3-chloro-4-methylphenyl)-2-[(5R)-2-(2-methylpropylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135724972
N-(3-chloro-4-methylphenyl)-2-[(5S)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135834009
N-(3-chloro-4-methylphenyl)-2-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135473517
N-(3-chloro-4-methylphenyl)-2-[(5S)-2-(3-methylbutan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 137216979
N-(3-chloro-4-methylphenyl)-2-[(2E,5R)-2-(cycloheptylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135828423
N-(4-methylphenyl)-2-[(2Z)-4-oxo-2-(phenylhydrazinylidene)-1,3-thiazolidin-5-yl]acetamide
CID 135715134
N-(4-iodophenyl)-2-[(5S)-2-methylimino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135691853

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-[(2E,5S)-4-oxo-2-(prop-1-en-2-ylhydrazinylidene)-1,3-thiazolidin-5-yl]acetamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-[(2E,5S)-4-oxo-2-(prop-1-en-2-ylhydrazinylidene)-1,3-thiazolidin-5-yl]acetamide (CID 135828133) is N-(3,4-dimethylphenyl)-2-[(2E,5S)-4-oxo-2-(prop-1-en-2-ylhydrazinylidene)-1,3-thiazolidin-5-yl]acetamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-[(2E,5S)-4-oxo-2-(prop-1-en-2-ylhydrazinylidene)-1,3-thiazolidin-5-yl]acetamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-[(2E,5S)-4-oxo-2-(prop-1-en-2-ylhydrazinylidene)-1,3-thiazolidin-5-yl]acetamide is C=C(C)N/N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(C)c(C)c2)S1.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-[(2E,5S)-4-oxo-2-(prop-1-en-2-ylhydrazinylidene)-1,3-thiazolidin-5-yl]acetamide?
The InChIKey is CQDFPPHAOLDQRZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-9(2)19-20-16-18-15(22)13(23-16)8-14(21)17-12-6-5-10(3)11(4)7-12/h5-7,13,19H,1,8H2,2-4H3,(H,17,21)(H,18,20,22)/t13-/m0/s1.
What are the key properties of N-(3,4-dimethylphenyl)-2-[(2E,5S)-4-oxo-2-(prop-1-en-2-ylhydrazinylidene)-1,3-thiazolidin-5-yl]acetamide?
N-(3,4-dimethylphenyl)-2-[(2E,5S)-4-oxo-2-(prop-1-en-2-ylhydrazinylidene)-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 332.43 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-[(2E,5S)-4-oxo-2-(prop-1-en-2-ylhydrazinylidene)-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 135828133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).