3-(2,3-dihydroinden-1-ylideneamino)-4-(3-nitrophenyl)-N-propan-2-yl-1,3-thiazol-2-imine

C21H20N4O2S — CID 23877338

IUPAC3-(2,3-dihydroinden-1-ylideneamino)-4-(3-nitrophenyl)-N-propan-2-yl-1,3-thiazol-2-imine
SMILESCC(C)/N=c1\scc(-c2cccc([N+](=O)[O-])c2)n1N=C1CCc2ccccc21
InChIInChI=1S/C21H20N4O2S/c1-14(2)22-21-24(23-19-11-10-15-6-3-4-9-18(15)19)20(13-28-21)16-7-5-8-17(12-16)25(26)27/h3-9,12-14H,10-11H2,1-2H3/b22-21-,23-19?
InChIKeyGLLBTCWFCPXEQF-LTNAJGIISA-N
MW392.48 g/mol
LogP4.63
Rot. Bonds4

About 3-(2,3-dihydroinden-1-ylideneamino)-4-(3-nitrophenyl)-N-propan-2-yl-1,3-thiazol-2-imine

3-(2,3-dihydroinden-1-ylideneamino)-4-(3-nitrophenyl)-N-propan-2-yl-1,3-thiazol-2-imine (PubChem CID 23877338) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 3-(2,3-dihydroinden-1-ylideneamino)-4-(3-nitrophenyl)-N-propan-2-yl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-(2,3-dihydroinden-1-ylideneamino)-4-(3-nitrophenyl)-N-propan-2-yl-1,3-thiazol-2-imine
PubChem CID23877338
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name3-(2,3-dihydroinden-1-ylideneamino)-4-(3-nitrophenyl)-N-propan-2-yl-1,3-thiazol-2-imine
SMILESCC(C)/N=c1\scc(-c2cccc([N+](=O)[O-])c2)n1N=C1CCc2ccccc21
InChIInChI=1S/C21H20N4O2S/c1-14(2)22-21-24(23-19-11-10-15-6-3-4-9-18(15)19)20(13-28-21)16-7-5-8-17(12-16)25(26)27/h3-9,12-14H,10-11H2,1-2H3/b22-21-,23-19?
InChIKeyGLLBTCWFCPXEQF-LTNAJGIISA-N
XLogP4.63
TPSA72.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.63
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

3-(2,3-dihydroinden-1-ylideneamino)-N-propan-2-yl-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 23884932
3-(2,3-dihydroinden-1-ylideneamino)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
CID 23828020
4-(3-bromophenyl)-3-(2,3-dihydroinden-1-ylideneamino)-N-methyl-1,3-thiazol-2-imine
CID 23903215
3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-(3-nitrophenyl)-N-propan-2-yl-1,3-thiazol-2-imine
CID 23829130
N-(2,4-difluorophenyl)-4-(3-nitrophenyl)-3-[(4-phenylcyclohexylidene)amino]-1,3-thiazol-2-imine
CID 23819153
4-(3-nitrophenyl)-N-(2-propan-2-ylphenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazol-2-imine
CID 23936372
3-(3,4-dihydro-2H-naphthalen-1-ylideneamino)-4-(2-fluorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine
CID 23875356
4-(3-nitrophenyl)-3-(1-phenylethyl)-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine
CID 23905664
N-(2,6-diethylphenyl)-4-(3-nitrophenyl)-3-pentan-2-yl-1,3-thiazol-2-imine
CID 23905427
3-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-4-(3-nitrophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine
CID 23736445
3-(2,3-dihydroinden-1-ylideneamino)-N-ethyl-4-(2-methoxyphenyl)-1,3-thiazol-2-imine
CID 23827708
3-(3,4-dihydro-2H-naphthalen-1-ylideneamino)-N-methyl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
CID 23796469

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydroinden-1-ylideneamino)-4-(3-nitrophenyl)-N-propan-2-yl-1,3-thiazol-2-imine?
The IUPAC name of 3-(2,3-dihydroinden-1-ylideneamino)-4-(3-nitrophenyl)-N-propan-2-yl-1,3-thiazol-2-imine (CID 23877338) is 3-(2,3-dihydroinden-1-ylideneamino)-4-(3-nitrophenyl)-N-propan-2-yl-1,3-thiazol-2-imine.
What is the SMILES notation for 3-(2,3-dihydroinden-1-ylideneamino)-4-(3-nitrophenyl)-N-propan-2-yl-1,3-thiazol-2-imine?
The canonical SMILES for 3-(2,3-dihydroinden-1-ylideneamino)-4-(3-nitrophenyl)-N-propan-2-yl-1,3-thiazol-2-imine is CC(C)/N=c1\scc(-c2cccc([N+](=O)[O-])c2)n1N=C1CCc2ccccc21.
What is the InChIKey of 3-(2,3-dihydroinden-1-ylideneamino)-4-(3-nitrophenyl)-N-propan-2-yl-1,3-thiazol-2-imine?
The InChIKey is GLLBTCWFCPXEQF-LTNAJGIISA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-14(2)22-21-24(23-19-11-10-15-6-3-4-9-18(15)19)20(13-28-21)16-7-5-8-17(12-16)25(26)27/h3-9,12-14H,10-11H2,1-2H3/b22-21-,23-19?.
What are the key properties of 3-(2,3-dihydroinden-1-ylideneamino)-4-(3-nitrophenyl)-N-propan-2-yl-1,3-thiazol-2-imine?
3-(2,3-dihydroinden-1-ylideneamino)-4-(3-nitrophenyl)-N-propan-2-yl-1,3-thiazol-2-imine has a molecular weight of 392.48 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydroinden-1-ylideneamino)-4-(3-nitrophenyl)-N-propan-2-yl-1,3-thiazol-2-imine is sourced from PubChem (CID 23877338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).