3-[(2-methyl-1H-indol-3-yl)methylideneamino]-4-(3-nitrophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine

C22H19N5O2S — CID 135582135

IUPAC3-[(2-methyl-1H-indol-3-yl)methylideneamino]-4-(3-nitrophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine
SMILESC=CC/N=c1\scc(-c2cccc([N+](=O)[O-])c2)n1N=Cc1c(C)[nH]c2ccccc12
InChIInChI=1S/C22H19N5O2S/c1-3-11-23-22-26(21(14-30-22)16-7-6-8-17(12-16)27(28)29)24-13-19-15(2)25-20-10-5-4-9-18(19)20/h3-10,12-14,25H,1,11H2,2H3/b23-22-,24-13?
InChIKeyRAVIRIOFGGIIFF-NEKVQCKSSA-N
MW417.49 g/mol
LogP4.88
Rot. Bonds6

About 3-[(2-methyl-1H-indol-3-yl)methylideneamino]-4-(3-nitrophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine

3-[(2-methyl-1H-indol-3-yl)methylideneamino]-4-(3-nitrophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine (PubChem CID 135582135) has the molecular formula C22H19N5O2S and a molecular weight of 417.49 g/mol. Its IUPAC name is 3-[(2-methyl-1H-indol-3-yl)methylideneamino]-4-(3-nitrophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-[(2-methyl-1H-indol-3-yl)methylideneamino]-4-(3-nitrophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine
PubChem CID135582135
Molecular FormulaC22H19N5O2S
Molecular Weight417.49 g/mol
Exact Mass417.13
IUPAC Name3-[(2-methyl-1H-indol-3-yl)methylideneamino]-4-(3-nitrophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine
SMILESC=CC/N=c1\scc(-c2cccc([N+](=O)[O-])c2)n1N=Cc1c(C)[nH]c2ccccc12
InChIInChI=1S/C22H19N5O2S/c1-3-11-23-22-26(21(14-30-22)16-7-6-8-17(12-16)27(28)29)24-13-19-15(2)25-20-10-5-4-9-18(19)20/h3-10,12-14,25H,1,11H2,2H3/b23-22-,24-13?
InChIKeyRAVIRIOFGGIIFF-NEKVQCKSSA-N
XLogP4.88
TPSA88.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-4-(3-nitrophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine
CID 23736445
4-bromo-2-[[4-(4-nitrophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135841010
4-(2,4-dimethoxyphenyl)-N-ethyl-3-[(2-methyl-1H-indol-3-yl)methylideneamino]-1,3-thiazol-2-imine
CID 135755880
(E)-4-(3-bromophenyl)-3-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-N-prop-2-enyl-1,3-thiazol-2-imine
CID 6906027
3-(1H-indol-3-ylmethylideneamino)-N-prop-2-enyl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
CID 135778600
4-(3-bromophenyl)-N-prop-2-enyl-3-[(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 23795570
3-(1H-indol-3-ylmethylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine
CID 135814478
N-(4-methylphenyl)-4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-imine
CID 23731581
4-(2,4-dimethoxyphenyl)-N-methyl-3-[(2-methyl-1H-indol-3-yl)methylideneamino]-1,3-thiazol-2-imine
CID 135769167
4-(1-benzofuran-2-yl)-3-[(5-nitrofuran-2-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
CID 23798220
4-(3-chlorophenyl)-3-[(3,4-difluorophenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
CID 23876645
4-(furan-2-yl)-N-(3-methoxyphenyl)-3-[(2-methyl-1H-indol-3-yl)methylideneamino]-1,3-thiazol-2-imine
CID 135584364

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-1H-indol-3-yl)methylideneamino]-4-(3-nitrophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine?
The IUPAC name of 3-[(2-methyl-1H-indol-3-yl)methylideneamino]-4-(3-nitrophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine (CID 135582135) is 3-[(2-methyl-1H-indol-3-yl)methylideneamino]-4-(3-nitrophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine.
What is the SMILES notation for 3-[(2-methyl-1H-indol-3-yl)methylideneamino]-4-(3-nitrophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine?
The canonical SMILES for 3-[(2-methyl-1H-indol-3-yl)methylideneamino]-4-(3-nitrophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine is C=CC/N=c1\scc(-c2cccc([N+](=O)[O-])c2)n1N=Cc1c(C)[nH]c2ccccc12.
What is the InChIKey of 3-[(2-methyl-1H-indol-3-yl)methylideneamino]-4-(3-nitrophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine?
The InChIKey is RAVIRIOFGGIIFF-NEKVQCKSSA-N. The full InChI is InChI=1S/C22H19N5O2S/c1-3-11-23-22-26(21(14-30-22)16-7-6-8-17(12-16)27(28)29)24-13-19-15(2)25-20-10-5-4-9-18(19)20/h3-10,12-14,25H,1,11H2,2H3/b23-22-,24-13?.
What are the key properties of 3-[(2-methyl-1H-indol-3-yl)methylideneamino]-4-(3-nitrophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine?
3-[(2-methyl-1H-indol-3-yl)methylideneamino]-4-(3-nitrophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine has a molecular weight of 417.49 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-1H-indol-3-yl)methylideneamino]-4-(3-nitrophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine is sourced from PubChem (CID 135582135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).