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

C17H10ClN5O2S — CID 3753846

IUPACN-(4-chloroanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide
SMILESN#CC(=NNc1ccc(Cl)cc1)c1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C17H10ClN5O2S/c18-12-4-6-13(7-5-12)21-22-15(9-19)17-20-16(10-26-17)11-2-1-3-14(8-11)23(24)25/h1-8,10,21H
InChIKeySZZYSWRGWACZLI-UHFFFAOYSA-N
MW383.82 g/mol
LogP4.71
Rot. Bonds5

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

N-(4-chloroanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide (PubChem CID 3753846) has the molecular formula C17H10ClN5O2S and a molecular weight of 383.82 g/mol. Its IUPAC name is N-(4-chloroanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide.

Molecular Properties

Compound NameN-(4-chloroanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide
PubChem CID3753846
Molecular FormulaC17H10ClN5O2S
Molecular Weight383.82 g/mol
Exact Mass383.02
IUPAC NameN-(4-chloroanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide
SMILESN#CC(=NNc1ccc(Cl)cc1)c1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C17H10ClN5O2S/c18-12-4-6-13(7-5-12)21-22-15(9-19)17-20-16(10-26-17)11-2-1-3-14(8-11)23(24)25/h1-8,10,21H
InChIKeySZZYSWRGWACZLI-UHFFFAOYSA-N
XLogP4.71
TPSA104.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.82
LogP ≤ 54.71
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-methylanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 3700768
N-(4-ethoxyanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 3758307
(2Z)-N-[2-chloro-5-(trifluoromethyl)anilino]-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 41056993
N-(4-chloroanilino)-4-naphthalen-2-yl-1,3-thiazole-2-carboximidoyl cyanide
CID 3528200
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
4-(4-nitrophenyl)-N-[3-(trifluoromethyl)anilino]-1,3-thiazole-2-carboximidoyl cyanide
CID 5114695
(Z)-3-(3-chlorophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7121309
(Z)-3-(2,4-dichlorophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7373529
3-(3-nitroanilino)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3659604
N-(4-bromoanilino)-4-(3-methoxyphenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 3634746
(2Z)-N-(2,4-dichloroanilino)-4-phenyl-1,3-thiazole-2-carboximidoyl cyanide
CID 6534550

Frequently Asked Questions

What is the IUPAC name of N-(4-chloroanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide?
The IUPAC name of N-(4-chloroanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide (CID 3753846) is N-(4-chloroanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide.
What is the SMILES notation for N-(4-chloroanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide?
The canonical SMILES for N-(4-chloroanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide is N#CC(=NNc1ccc(Cl)cc1)c1nc(-c2cccc([N+](=O)[O-])c2)cs1.
What is the InChIKey of N-(4-chloroanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide?
The InChIKey is SZZYSWRGWACZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClN5O2S/c18-12-4-6-13(7-5-12)21-22-15(9-19)17-20-16(10-26-17)11-2-1-3-14(8-11)23(24)25/h1-8,10,21H.
What are the key properties of N-(4-chloroanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide?
N-(4-chloroanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide has a molecular weight of 383.82 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloroanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide is sourced from PubChem (CID 3753846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).