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

C18H13N5O3S — CID 5058473

IUPACN-(2-methoxyanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide
SMILESCOc1ccccc1NN=C(C#N)c1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C18H13N5O3S/c1-26-17-8-3-2-7-14(17)21-22-15(10-19)18-20-16(11-27-18)12-5-4-6-13(9-12)23(24)25/h2-9,11,21H,1H3
InChIKeyPTOSEDUVKAFDBG-UHFFFAOYSA-N
MW379.40 g/mol
LogP4.07
Rot. Bonds6

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

N-(2-methoxyanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide (PubChem CID 5058473) has the molecular formula C18H13N5O3S and a molecular weight of 379.40 g/mol. Its IUPAC name is N-(2-methoxyanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide.

Molecular Properties

Compound NameN-(2-methoxyanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide
PubChem CID5058473
Molecular FormulaC18H13N5O3S
Molecular Weight379.40 g/mol
Exact Mass379.07
IUPAC NameN-(2-methoxyanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide
SMILESCOc1ccccc1NN=C(C#N)c1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C18H13N5O3S/c1-26-17-8-3-2-7-14(17)21-22-15(10-19)18-20-16(11-27-18)12-5-4-6-13(9-12)23(24)25/h2-9,11,21H,1H3
InChIKeyPTOSEDUVKAFDBG-UHFFFAOYSA-N
XLogP4.07
TPSA113.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 54.07
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

(2E)-N-(2-methoxyanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 6260094
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
(2Z)-N-[2-chloro-5-(trifluoromethyl)anilino]-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 41056993
N-(4-ethoxyanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 3758307
3-(2-methoxy-4-nitroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3811561
(E)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-(2-propan-2-ylanilino)prop-2-enenitrile
CID 1415314
(2E)-4-(1,3-benzodioxol-5-yl)-N-(2-nitroanilino)-1,3-thiazole-2-carboximidoyl cyanide
CID 6049110
N-(2,3-dimethylanilino)-4-phenyl-1,3-thiazole-2-carboximidoyl cyanide
CID 3638579
3-(3-methoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2855900
2-[[2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzamide
CID 3606787
(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 135938623

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide?
The IUPAC name of N-(2-methoxyanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide (CID 5058473) is N-(2-methoxyanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide.
What is the SMILES notation for N-(2-methoxyanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide?
The canonical SMILES for N-(2-methoxyanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide is COc1ccccc1NN=C(C#N)c1nc(-c2cccc([N+](=O)[O-])c2)cs1.
What is the InChIKey of N-(2-methoxyanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide?
The InChIKey is PTOSEDUVKAFDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O3S/c1-26-17-8-3-2-7-14(17)21-22-15(10-19)18-20-16(11-27-18)12-5-4-6-13(9-12)23(24)25/h2-9,11,21H,1H3.
What are the key properties of N-(2-methoxyanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide?
N-(2-methoxyanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide has a molecular weight of 379.40 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide is sourced from PubChem (CID 5058473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).