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

C17H13ClN6O2S — CID 146709840

IUPAC3-chloro-N'-[N'-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamimidoyl]benzenecarboximidamide
SMILESNC(=Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)N=C(N)c1cccc(Cl)c1
InChIInChI=1S/C17H13ClN6O2S/c18-12-5-1-4-11(7-12)15(19)22-16(20)23-17-21-14(9-27-17)10-3-2-6-13(8-10)24(25)26/h1-9H,(H4,19,20,21,22,23)
InChIKeyRBGLLYHMHGKYDD-UHFFFAOYSA-N
MW400.85 g/mol
LogP3.72
Rot. Bonds4

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

3-chloro-N'-[N'-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamimidoyl]benzenecarboximidamide (PubChem CID 146709840) has the molecular formula C17H13ClN6O2S and a molecular weight of 400.85 g/mol. Its IUPAC name is 3-chloro-N'-[N'-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamimidoyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-N'-[N'-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamimidoyl]benzenecarboximidamide
PubChem CID146709840
Molecular FormulaC17H13ClN6O2S
Molecular Weight400.85 g/mol
Exact Mass400.05
IUPAC Name3-chloro-N'-[N'-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamimidoyl]benzenecarboximidamide
SMILESNC(=Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)N=C(N)c1cccc(Cl)c1
InChIInChI=1S/C17H13ClN6O2S/c18-12-5-1-4-11(7-12)15(19)22-16(20)23-17-21-14(9-27-17)10-3-2-6-13(8-10)24(25)26/h1-9H,(H4,19,20,21,22,23)
InChIKeyRBGLLYHMHGKYDD-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

2-chloro-N'-[(E)-N'-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamimidoyl]benzenecarboximidamide
CID 155144510
N'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-chlorobenzenecarboximidamide
CID 155144515
2,4-bis(3-nitrophenyl)-1,3-thiazole
CID 45142332
4-(3-nitrophenyl)-2-phenyl-1,3-thiazole
CID 847322
(Z)-3-(3-chlorophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7121309
2-bromo-4-(3-nitrophenyl)-1,3-thiazole;ethanol
CID 176652782
2-(3-chlorophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 2806323
(Z)-3-(2,4-dichlorophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7373529
3-(2,4-dichlorophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 3638700
[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-(pyridin-2-ylmethyl)diazene
CID 91930693
N-[(E)-1-(4-chlorophenyl)ethylideneamino]-4-(3-nitrophenyl)-N-phenyl-1,3-thiazol-2-amine;hydrobromide
CID 45045947
(E)-N-[4-(9-chloro-7-nitroacridin-2-yl)-1,3-thiazol-2-yl]-1-(3-nitrophenyl)methanimine
CID 25019254

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-[N'-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamimidoyl]benzenecarboximidamide?
The IUPAC name of 3-chloro-N'-[N'-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamimidoyl]benzenecarboximidamide (CID 146709840) is 3-chloro-N'-[N'-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamimidoyl]benzenecarboximidamide.
What is the SMILES notation for 3-chloro-N'-[N'-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamimidoyl]benzenecarboximidamide?
The canonical SMILES for 3-chloro-N'-[N'-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamimidoyl]benzenecarboximidamide is NC(=Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)N=C(N)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N'-[N'-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamimidoyl]benzenecarboximidamide?
The InChIKey is RBGLLYHMHGKYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN6O2S/c18-12-5-1-4-11(7-12)15(19)22-16(20)23-17-21-14(9-27-17)10-3-2-6-13(8-10)24(25)26/h1-9H,(H4,19,20,21,22,23).
What are the key properties of 3-chloro-N'-[N'-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamimidoyl]benzenecarboximidamide?
3-chloro-N'-[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 3-chloro-N'-[N'-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamimidoyl]benzenecarboximidamide is sourced from PubChem (CID 146709840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).