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

C19H15N5O3S — CID 3758307

IUPACN-(4-ethoxyanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide
SMILESCCOc1ccc(NN=C(C#N)c2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1
InChIInChI=1S/C19H15N5O3S/c1-2-27-16-8-6-14(7-9-16)22-23-17(11-20)19-21-18(12-28-19)13-4-3-5-15(10-13)24(25)26/h3-10,12,22H,2H2,1H3
InChIKeyRGULCOGITBNSAU-UHFFFAOYSA-N
MW393.43 g/mol
LogP4.46
Rot. Bonds7

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

N-(4-ethoxyanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide (PubChem CID 3758307) has the molecular formula C19H15N5O3S and a molecular weight of 393.43 g/mol. Its IUPAC name is N-(4-ethoxyanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide.

Molecular Properties

Compound NameN-(4-ethoxyanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide
PubChem CID3758307
Molecular FormulaC19H15N5O3S
Molecular Weight393.43 g/mol
Exact Mass393.09
IUPAC NameN-(4-ethoxyanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide
SMILESCCOc1ccc(NN=C(C#N)c2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1
InChIInChI=1S/C19H15N5O3S/c1-2-27-16-8-6-14(7-9-16)22-23-17(11-20)19-21-18(12-28-19)13-4-3-5-15(10-13)24(25)26/h3-10,12,22H,2H2,1H3
InChIKeyRGULCOGITBNSAU-UHFFFAOYSA-N
XLogP4.46
TPSA113.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-methylanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 3700768
N-(4-chloroanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 3753846
3-(4-ethoxyanilino)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3365836
(2E)-4-(3,4-dimethylphenyl)-N-(4-ethoxyanilino)-1,3-thiazole-2-carboximidoyl cyanide
CID 6276790
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-(4-bromoanilino)-4-(3-methoxyphenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 3634746
(2Z)-N-[2-chloro-5-(trifluoromethyl)anilino]-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 41056993
3-(2-ethoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 5085046
4-(4-nitrophenyl)-N-[3-(trifluoromethyl)anilino]-1,3-thiazole-2-carboximidoyl cyanide
CID 5114695
ethyl 4-(3-nitrophenyl)-1,3-thiazole-2-carboxylate
CID 10423662
N-(4-ethylanilino)-4-(4-methoxyphenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 3730657

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide?
The IUPAC name of N-(4-ethoxyanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide (CID 3758307) is N-(4-ethoxyanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide.
What is the SMILES notation for N-(4-ethoxyanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide?
The canonical SMILES for N-(4-ethoxyanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide is CCOc1ccc(NN=C(C#N)c2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1.
What is the InChIKey of N-(4-ethoxyanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide?
The InChIKey is RGULCOGITBNSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O3S/c1-2-27-16-8-6-14(7-9-16)22-23-17(11-20)19-21-18(12-28-19)13-4-3-5-15(10-13)24(25)26/h3-10,12,22H,2H2,1H3.
What are the key properties of N-(4-ethoxyanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide?
N-(4-ethoxyanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide has a molecular weight of 393.43 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide is sourced from PubChem (CID 3758307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).