4-(4-chloro-3-nitrophenyl)-N-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethyl]-1,3-thiazol-2-amine

C26H20Cl3N5O2S — CID 23724151

IUPAC4-(4-chloro-3-nitrophenyl)-N-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethyl]-1,3-thiazol-2-amine
SMILESCc1ccc(Cn2c(CCNc3nc(-c4ccc(Cl)c([N+](=O)[O-])c4)cs3)nc3cc(Cl)c(Cl)cc32)cc1
InChIInChI=1S/C26H20Cl3N5O2S/c1-15-2-4-16(5-3-15)13-33-24-12-20(29)19(28)11-21(24)31-25(33)8-9-30-26-32-22(14-37-26)17-6-7-18(27)23(10-17)34(35)36/h2-7,10-12,14H,8-9,13H2,1H3,(H,30,32)
InChIKeyWGACNYKFJDVCQY-UHFFFAOYSA-N
MW572.91 g/mol
LogP8.04
Rot. Bonds8

About 4-(4-chloro-3-nitrophenyl)-N-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethyl]-1,3-thiazol-2-amine

4-(4-chloro-3-nitrophenyl)-N-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethyl]-1,3-thiazol-2-amine (PubChem CID 23724151) has the molecular formula C26H20Cl3N5O2S and a molecular weight of 572.91 g/mol. Its IUPAC name is 4-(4-chloro-3-nitrophenyl)-N-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(4-chloro-3-nitrophenyl)-N-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethyl]-1,3-thiazol-2-amine
PubChem CID23724151
Molecular FormulaC26H20Cl3N5O2S
Molecular Weight572.91 g/mol
Exact Mass571.04
IUPAC Name4-(4-chloro-3-nitrophenyl)-N-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethyl]-1,3-thiazol-2-amine
SMILESCc1ccc(Cn2c(CCNc3nc(-c4ccc(Cl)c([N+](=O)[O-])c4)cs3)nc3cc(Cl)c(Cl)cc32)cc1
InChIInChI=1S/C26H20Cl3N5O2S/c1-15-2-4-16(5-3-15)13-33-24-12-20(29)19(28)11-21(24)31-25(33)8-9-30-26-32-22(14-37-26)17-6-7-18(27)23(10-17)34(35)36/h2-7,10-12,14H,8-9,13H2,1H3,(H,30,32)
InChIKeyWGACNYKFJDVCQY-UHFFFAOYSA-N
XLogP8.04
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.91
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-nitrophenyl)-N-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-(4-chloro-3-nitrophenyl)-N-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethyl]-1,3-thiazol-2-amine (CID 23724151) is 4-(4-chloro-3-nitrophenyl)-N-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(4-chloro-3-nitrophenyl)-N-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(4-chloro-3-nitrophenyl)-N-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethyl]-1,3-thiazol-2-amine is Cc1ccc(Cn2c(CCNc3nc(-c4ccc(Cl)c([N+](=O)[O-])c4)cs3)nc3cc(Cl)c(Cl)cc32)cc1.
What is the InChIKey of 4-(4-chloro-3-nitrophenyl)-N-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethyl]-1,3-thiazol-2-amine?
The InChIKey is WGACNYKFJDVCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl3N5O2S/c1-15-2-4-16(5-3-15)13-33-24-12-20(29)19(28)11-21(24)31-25(33)8-9-30-26-32-22(14-37-26)17-6-7-18(27)23(10-17)34(35)36/h2-7,10-12,14H,8-9,13H2,1H3,(H,30,32).
What are the key properties of 4-(4-chloro-3-nitrophenyl)-N-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethyl]-1,3-thiazol-2-amine?
4-(4-chloro-3-nitrophenyl)-N-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethyl]-1,3-thiazol-2-amine has a molecular weight of 572.91 g/mol, XLogP of 8.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-nitrophenyl)-N-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 23724151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).