(2Z,5R)-5-methyl-3-[(2-methylphenyl)methyl]-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C19H18N4O3S — CID 7412190

IUPAC(2Z,5R)-5-methyl-3-[(2-methylphenyl)methyl]-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCc1ccccc1CN1C(=O)[C@@H](C)S/C1=N\N=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H18N4O3S/c1-13-6-3-4-8-16(13)12-22-18(24)14(2)27-19(22)21-20-11-15-7-5-9-17(10-15)23(25)26/h3-11,14H,12H2,1-2H3/b20-11-,21-19-/t14-/m1/s1
InChIKeyHXHABZZNRCROAT-QZAMJBEPSA-N
MW382.45 g/mol
LogP3.76
Rot. Bonds5

About (2Z,5R)-5-methyl-3-[(2-methylphenyl)methyl]-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

(2Z,5R)-5-methyl-3-[(2-methylphenyl)methyl]-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 7412190) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is (2Z,5R)-5-methyl-3-[(2-methylphenyl)methyl]-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z,5R)-5-methyl-3-[(2-methylphenyl)methyl]-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID7412190
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name(2Z,5R)-5-methyl-3-[(2-methylphenyl)methyl]-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCc1ccccc1CN1C(=O)[C@@H](C)S/C1=N\N=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H18N4O3S/c1-13-6-3-4-8-16(13)12-22-18(24)14(2)27-19(22)21-20-11-15-7-5-9-17(10-15)23(25)26/h3-11,14H,12H2,1-2H3/b20-11-,21-19-/t14-/m1/s1
InChIKeyHXHABZZNRCROAT-QZAMJBEPSA-N
XLogP3.76
TPSA88.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(2Z,5S)-3-benzyl-5-methyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 6885036
(2Z,5R)-5-methyl-3-[(2-methylphenyl)methyl]-2-[(Z)-(4-methylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 7403971
5-ethyl-3-(naphthalen-1-ylmethyl)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 172924032
2-[(4-methoxyphenyl)methylidenehydrazinylidene]-5-methyl-3-[(2-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 5165972
(2E,5S)-3-tert-butyl-5-methyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 6977052
(2Z,5S)-5-methyl-3-[(2-methylphenyl)methyl]-2-[(Z)-naphthalen-1-ylmethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 7413332
(2Z,5R)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-5-methyl-3-[(2-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 7431599
5-methyl-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135514857
(2Z)-5-methyl-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135856372
2-[(4-chlorophenyl)methylidenehydrazinylidene]-5-ethyl-3-[(2-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 3330578
2-[(4-bromophenyl)methylidenehydrazinylidene]-5-ethyl-3-[(2-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 3783813
(2E)-5-benzyl-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one
CID 5341047

Frequently Asked Questions

What is the IUPAC name of (2Z,5R)-5-methyl-3-[(2-methylphenyl)methyl]-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2Z,5R)-5-methyl-3-[(2-methylphenyl)methyl]-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 7412190) is (2Z,5R)-5-methyl-3-[(2-methylphenyl)methyl]-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z,5R)-5-methyl-3-[(2-methylphenyl)methyl]-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z,5R)-5-methyl-3-[(2-methylphenyl)methyl]-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is Cc1ccccc1CN1C(=O)[C@@H](C)S/C1=N\N=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2Z,5R)-5-methyl-3-[(2-methylphenyl)methyl]-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is HXHABZZNRCROAT-QZAMJBEPSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-13-6-3-4-8-16(13)12-22-18(24)14(2)27-19(22)21-20-11-15-7-5-9-17(10-15)23(25)26/h3-11,14H,12H2,1-2H3/b20-11-,21-19-/t14-/m1/s1.
What are the key properties of (2Z,5R)-5-methyl-3-[(2-methylphenyl)methyl]-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
(2Z,5R)-5-methyl-3-[(2-methylphenyl)methyl]-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 382.45 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5R)-5-methyl-3-[(2-methylphenyl)methyl]-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 7412190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).