N-(4-methylanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide

C18H13N5O2S — CID 3700768

IUPACN-(4-methylanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide
SMILESCc1ccc(NN=C(C#N)c2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1
InChIInChI=1S/C18H13N5O2S/c1-12-5-7-14(8-6-12)21-22-16(10-19)18-20-17(11-26-18)13-3-2-4-15(9-13)23(24)25/h2-9,11,21H,1H3
InChIKeyXXLNGYUAFNYCRT-UHFFFAOYSA-N
MW363.40 g/mol
LogP4.37
Rot. Bonds5

About N-(4-methylanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide

N-(4-methylanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide (PubChem CID 3700768) has the molecular formula C18H13N5O2S and a molecular weight of 363.40 g/mol. Its IUPAC name is N-(4-methylanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide.

Molecular Properties

Compound NameN-(4-methylanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide
PubChem CID3700768
Molecular FormulaC18H13N5O2S
Molecular Weight363.40 g/mol
Exact Mass363.08
IUPAC NameN-(4-methylanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide
SMILESCc1ccc(NN=C(C#N)c2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1
InChIInChI=1S/C18H13N5O2S/c1-12-5-7-14(8-6-12)21-22-16(10-19)18-20-17(11-26-18)13-3-2-4-15(9-13)23(24)25/h2-9,11,21H,1H3
InChIKeyXXLNGYUAFNYCRT-UHFFFAOYSA-N
XLogP4.37
TPSA104.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-(4-chloroanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 3753846
N-(4-ethoxyanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 3758307
N-(2-methoxyanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 5058473
(2E)-N-(2-methoxyanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 6260094
N-anilino-4-(4-methylphenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 5200858
4-(4-nitrophenyl)-N-[3-(trifluoromethyl)anilino]-1,3-thiazole-2-carboximidoyl cyanide
CID 5114695
(2Z)-N-[2-chloro-5-(trifluoromethyl)anilino]-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 41056993
(2Z)-4-[4-(dimethylsulfamoyl)phenyl]-N-(4-methylanilino)-1,3-thiazole-2-carboximidoyl cyanide
CID 25214941
4-(1,3-benzodioxol-5-yl)-N-(4-methylanilino)-1,3-thiazole-2-carboximidoyl cyanide
CID 4202045
N-(4-bromoanilino)-4-(3-methoxyphenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 3634746
3-[2-[cyano-[4-(4-methylphenyl)-1,3-thiazol-2-yl]methylidene]hydrazinyl]-N-hydroxybenzeneamine oxide
CID 163170507
(E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile
CID 5289782

Frequently Asked Questions

What is the IUPAC name of N-(4-methylanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide?
The IUPAC name of N-(4-methylanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide (CID 3700768) is N-(4-methylanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide.
What is the SMILES notation for N-(4-methylanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide?
The canonical SMILES for N-(4-methylanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide is Cc1ccc(NN=C(C#N)c2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1.
What is the InChIKey of N-(4-methylanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide?
The InChIKey is XXLNGYUAFNYCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O2S/c1-12-5-7-14(8-6-12)21-22-16(10-19)18-20-17(11-26-18)13-3-2-4-15(9-13)23(24)25/h2-9,11,21H,1H3.
What are the key properties of N-(4-methylanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide?
N-(4-methylanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide has a molecular weight of 363.40 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide is sourced from PubChem (CID 3700768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).