[(5S)-5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone

C18H17N3O3S — CID 8839906

IUPAC[(5S)-5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone
SMILESCc1cccc(/N=C2\S[C@@H](C)CN2C(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C18H17N3O3S/c1-12-4-3-5-15(10-12)19-18-20(11-13(2)25-18)17(22)14-6-8-16(9-7-14)21(23)24/h3-10,13H,11H2,1-2H3/b19-18-/t13-/m0/s1
InChIKeyMYGLBAFSCVAIPO-UNQMGURYSA-N
MW355.42 g/mol
LogP4.17
Rot. Bonds3

About [(5S)-5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone

[(5S)-5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone (PubChem CID 8839906) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is [(5S)-5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[(5S)-5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone
PubChem CID8839906
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name[(5S)-5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone
SMILESCc1cccc(/N=C2\S[C@@H](C)CN2C(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C18H17N3O3S/c1-12-4-3-5-15(10-12)19-18-20(11-13(2)25-18)17(22)14-6-8-16(9-7-14)21(23)24/h3-10,13H,11H2,1-2H3/b19-18-/t13-/m0/s1
InChIKeyMYGLBAFSCVAIPO-UNQMGURYSA-N
XLogP4.17
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl)-[(5R)-5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]methanone
CID 8839909
(4-methoxy-3-nitrophenyl)-[(5S)-5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]methanone
CID 8839927
[(5R)-5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-[3-(methylsulfonylmethyl)phenyl]methanone
CID 8895471
10-[2-[5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethyl]acridin-9-one
CID 16605584
[4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 25398177
(3S)-3-methyl-1-(3-methylphenyl)-4-(4-nitrobenzoyl)piperazin-2-one
CID 93290707
4-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidine-3-carbonyl]benzonitrile
CID 8780937
1-(4-nitrobenzoyl)-4-phenylpyrrolidin-2-one
CID 4171984
[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-phenylmethanone
CID 7915910
[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-(4-nitrophenyl)methanone
CID 3688656
N,N-dimethyl-3-[[5-methyl-3-[4-(3-methylphenoxy)butanoyl]-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide
CID 4241065
[(3S)-3-methylpiperidin-1-yl]-(4-nitrophenyl)methanone
CID 40543994

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [(5S)-5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone (CID 8839906) is [(5S)-5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [(5S)-5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [(5S)-5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone is Cc1cccc(/N=C2\S[C@@H](C)CN2C(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of [(5S)-5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone?
The InChIKey is MYGLBAFSCVAIPO-UNQMGURYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-12-4-3-5-15(10-12)19-18-20(11-13(2)25-18)17(22)14-6-8-16(9-7-14)21(23)24/h3-10,13H,11H2,1-2H3/b19-18-/t13-/m0/s1.
What are the key properties of [(5S)-5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone?
[(5S)-5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone has a molecular weight of 355.42 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 8839906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).