2-chloro-N'-[(E)-N'-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamimidoyl]benzenecarboximidamide

C17H13ClN6O2S — CID 155144510

IUPAC2-chloro-N'-[(E)-N'-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamimidoyl]benzenecarboximidamide
SMILESN/C(=N\C(N)=N\c1nc(-c2cccc([N+](=O)[O-])c2)cs1)c1ccccc1Cl
InChIInChI=1S/C17H13ClN6O2S/c18-13-7-2-1-6-12(13)15(19)22-16(20)23-17-21-14(9-27-17)10-4-3-5-11(8-10)24(25)26/h1-9H,(H4,19,20,21,22,23)
InChIKeyYWTHQPVECYVOCP-UHFFFAOYSA-N
MW400.85 g/mol
LogP3.72
Rot. Bonds4

About 2-chloro-N'-[(E)-N'-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamimidoyl]benzenecarboximidamide

2-chloro-N'-[(E)-N'-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamimidoyl]benzenecarboximidamide (PubChem CID 155144510) has the molecular formula C17H13ClN6O2S and a molecular weight of 400.85 g/mol. Its IUPAC name is 2-chloro-N'-[(E)-N'-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamimidoyl]benzenecarboximidamide.

Molecular Properties

Compound Name2-chloro-N'-[(E)-N'-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamimidoyl]benzenecarboximidamide
PubChem CID155144510
Molecular FormulaC17H13ClN6O2S
Molecular Weight400.85 g/mol
Exact Mass400.05
IUPAC Name2-chloro-N'-[(E)-N'-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamimidoyl]benzenecarboximidamide
SMILESN/C(=N\C(N)=N\c1nc(-c2cccc([N+](=O)[O-])c2)cs1)c1ccccc1Cl
InChIInChI=1S/C17H13ClN6O2S/c18-13-7-2-1-6-12(13)15(19)22-16(20)23-17-21-14(9-27-17)10-4-3-5-11(8-10)24(25)26/h1-9H,(H4,19,20,21,22,23)
InChIKeyYWTHQPVECYVOCP-UHFFFAOYSA-N
XLogP3.72
TPSA132.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.85
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-chloro-N'-[N'-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamimidoyl]benzenecarboximidamide
CID 146709840
2,4-bis(3-nitrophenyl)-1,3-thiazole
CID 45142332
4-(3-nitrophenyl)-2-phenyl-1,3-thiazole
CID 847322
[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-(pyridin-2-ylmethyl)diazene
CID 91930693
N-(2-chloro-4-nitrophenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-amine
CID 57406324
2-bromo-4-(3-nitrophenyl)-1,3-thiazole;ethanol
CID 176652782
2-(3-methylphenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 9421686
2-(3-fluorophenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 8964938
2-[[2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzamide
CID 3606787
2-[methyl(sulfino)amino]-4-(3-nitrophenyl)-1,3-thiazole
CID 90138604
N-chloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
CID 174378754
N-[6-(3-nitrophenyl)pyridazin-3-yl]-4-phenyl-1,3-thiazol-2-amine
CID 108779413

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-[(E)-N'-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamimidoyl]benzenecarboximidamide?
The IUPAC name of 2-chloro-N'-[(E)-N'-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamimidoyl]benzenecarboximidamide (CID 155144510) is 2-chloro-N'-[(E)-N'-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamimidoyl]benzenecarboximidamide.
What is the SMILES notation for 2-chloro-N'-[(E)-N'-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamimidoyl]benzenecarboximidamide?
The canonical SMILES for 2-chloro-N'-[(E)-N'-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamimidoyl]benzenecarboximidamide is N/C(=N\C(N)=N\c1nc(-c2cccc([N+](=O)[O-])c2)cs1)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N'-[(E)-N'-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamimidoyl]benzenecarboximidamide?
The InChIKey is YWTHQPVECYVOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN6O2S/c18-13-7-2-1-6-12(13)15(19)22-16(20)23-17-21-14(9-27-17)10-4-3-5-11(8-10)24(25)26/h1-9H,(H4,19,20,21,22,23).
What are the key properties of 2-chloro-N'-[(E)-N'-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamimidoyl]benzenecarboximidamide?
2-chloro-N'-[(E)-N'-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamimidoyl]benzenecarboximidamide has a molecular weight of 400.85 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[(E)-N'-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamimidoyl]benzenecarboximidamide is sourced from PubChem (CID 155144510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).