N-(3-chloro-4-methylphenyl)-2-[(5S)-2-(3-methylbutan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetamide

C17H21ClN4O2S — CID 137216979

IUPACN-(3-chloro-4-methylphenyl)-2-[(5S)-2-(3-methylbutan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetamide
SMILESCC(=NN=C1NC(=O)[C@H](CC(=O)Nc2ccc(C)c(Cl)c2)S1)C(C)C
InChIInChI=1S/C17H21ClN4O2S/c1-9(2)11(4)21-22-17-20-16(24)14(25-17)8-15(23)19-12-6-5-10(3)13(18)7-12/h5-7,9,14H,8H2,1-4H3,(H,19,23)(H,20,22,24)/t14-/m0/s1
InChIKeyQLAQTVOGKKYMAM-AWEZNQCLSA-N
MW380.90 g/mol
LogP3.60
Rot. Bonds5

About N-(3-chloro-4-methylphenyl)-2-[(5S)-2-(3-methylbutan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetamide

N-(3-chloro-4-methylphenyl)-2-[(5S)-2-(3-methylbutan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetamide (PubChem CID 137216979) has the molecular formula C17H21ClN4O2S and a molecular weight of 380.90 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[(5S)-2-(3-methylbutan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-[(5S)-2-(3-methylbutan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetamide
PubChem CID137216979
Molecular FormulaC17H21ClN4O2S
Molecular Weight380.90 g/mol
Exact Mass380.11
IUPAC NameN-(3-chloro-4-methylphenyl)-2-[(5S)-2-(3-methylbutan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetamide
SMILESCC(=NN=C1NC(=O)[C@H](CC(=O)Nc2ccc(C)c(Cl)c2)S1)C(C)C
InChIInChI=1S/C17H21ClN4O2S/c1-9(2)11(4)21-22-17-20-16(24)14(25-17)8-15(23)19-12-6-5-10(3)13(18)7-12/h5-7,9,14H,8H2,1-4H3,(H,19,23)(H,20,22,24)/t14-/m0/s1
InChIKeyQLAQTVOGKKYMAM-AWEZNQCLSA-N
XLogP3.60
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.90
LogP ≤ 53.60
H-Bond Donors ≤ 52
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-(4-fluorophenyl)-2-[(2Z)-2-[(E)-3-methylbutan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135422562
N-(3-chloro-4-methylphenyl)-2-[(5R)-2-(2-methylpropylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135724972
N-(4-iodophenyl)-2-[(2E)-2-[(E)-3-methylbutan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135588619
N-(3-chloro-4-methylphenyl)-2-[(2E)-2-[1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135667453
N-(3-chloro-4-methylphenyl)-2-[(2E,5R)-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135852772
N-(3,4-dichlorophenyl)-2-[(2E,5S)-2-[(Z)-4-methylpentan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135571968
N-(3-chloro-4-methylphenyl)-2-[(5S)-4-oxo-2-[(1R)-1-phenylethyl]imino-1,3-thiazolidin-5-yl]acetamide
CID 135775034
N-(3-chloro-4-methylphenyl)-2-[(2E,5R)-2-(cycloheptylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135828423
N-(3-chloro-4-methylphenyl)-2-[(5S)-2-[(2S)-1-methoxypropan-2-yl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135881502
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-[2-(cinnamylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135526738

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[(5S)-2-(3-methylbutan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[(5S)-2-(3-methylbutan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetamide (CID 137216979) is N-(3-chloro-4-methylphenyl)-2-[(5S)-2-(3-methylbutan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[(5S)-2-(3-methylbutan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[(5S)-2-(3-methylbutan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetamide is CC(=NN=C1NC(=O)[C@H](CC(=O)Nc2ccc(C)c(Cl)c2)S1)C(C)C.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[(5S)-2-(3-methylbutan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetamide?
The InChIKey is QLAQTVOGKKYMAM-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21ClN4O2S/c1-9(2)11(4)21-22-17-20-16(24)14(25-17)8-15(23)19-12-6-5-10(3)13(18)7-12/h5-7,9,14H,8H2,1-4H3,(H,19,23)(H,20,22,24)/t14-/m0/s1.
What are the key properties of N-(3-chloro-4-methylphenyl)-2-[(5S)-2-(3-methylbutan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetamide?
N-(3-chloro-4-methylphenyl)-2-[(5S)-2-(3-methylbutan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 380.90 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-[(5S)-2-(3-methylbutan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 137216979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).