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

C27H21ClF3N5O2S — CID 23724083

IUPAC4-(4-chloro-3-nitrophenyl)-N-[1-[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1,3-thiazol-2-amine
SMILESCc1ccc(Cn2c(C(C)Nc3nc(-c4ccc(Cl)c([N+](=O)[O-])c4)cs3)nc3cc(C(F)(F)F)ccc32)cc1
InChIInChI=1S/C27H21ClF3N5O2S/c1-15-3-5-17(6-4-15)13-35-23-10-8-19(27(29,30)31)12-21(23)33-25(35)16(2)32-26-34-22(14-39-26)18-7-9-20(28)24(11-18)36(37)38/h3-12,14,16H,13H2,1-2H3,(H,32,34)
InChIKeySETLSKCTIVDIHS-UHFFFAOYSA-N
MW572.01 g/mol
LogP8.27
Rot. Bonds7

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

4-(4-chloro-3-nitrophenyl)-N-[1-[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1,3-thiazol-2-amine (PubChem CID 23724083) has the molecular formula C27H21ClF3N5O2S and a molecular weight of 572.01 g/mol. Its IUPAC name is 4-(4-chloro-3-nitrophenyl)-N-[1-[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(4-chloro-3-nitrophenyl)-N-[1-[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1,3-thiazol-2-amine
PubChem CID23724083
Molecular FormulaC27H21ClF3N5O2S
Molecular Weight572.01 g/mol
Exact Mass571.11
IUPAC Name4-(4-chloro-3-nitrophenyl)-N-[1-[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1,3-thiazol-2-amine
SMILESCc1ccc(Cn2c(C(C)Nc3nc(-c4ccc(Cl)c([N+](=O)[O-])c4)cs3)nc3cc(C(F)(F)F)ccc32)cc1
InChIInChI=1S/C27H21ClF3N5O2S/c1-15-3-5-17(6-4-15)13-35-23-10-8-19(27(29,30)31)12-21(23)33-25(35)16(2)32-26-34-22(14-39-26)18-7-9-20(28)24(11-18)36(37)38/h3-12,14,16H,13H2,1-2H3,(H,32,34)
InChIKeySETLSKCTIVDIHS-UHFFFAOYSA-N
XLogP8.27
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.01
LogP ≤ 58.27
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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Related Compounds

3-(2-{2-[4-(4-Chloro-phenyl)-thiazol-2-ylamino]-ethyl}-5-trifluoromethyl-benzoimidazol-1-yl)-propan-1-ol
CID 23724124
[4-(4-Fluoro-phenyl)-thiazol-2-yl]-{1-[1-(4-methyl-benzyl)-5-trifluoromethyl-1H-benzoimidazol-2-yl]-ethyl}-amine
CID 23724125
3-(5-Chloro-2-{2-[4-(4-chloro-3-nitro-phenyl)-thiazol-2-ylamino]-ethyl}-6-piperidin-1-yl-benzoimidazol-1-yl)-propan-1-ol
CID 23724126
[4-(4-Chloro-3-nitro-phenyl)-thiazol-2-yl]-[1-(5-chloro-6-piperidin-1-yl-1-propyl-1H-benzoimidazol-2-yl)-ethyl]-amine
CID 24789414
4-(4-chloro-3-nitrophenyl)-N-[2-(5,6-dichloro-1-propyl-2-benzimidazolyl)ethyl]-2-thiazolamine
CID 24789417
{1-[5,6-Dichloro-1-(4-methyl-benzyl)-1H-benzoimidazol-2-yl]-ethyl}-(4-p-tolyl-thiazol-2-yl)-amine
CID 24793603
4-p-tolyl-N-(2-(2-(trifluoromethyl)-1H-benzo[d]imidazol-1-yl)ethyl)thiazol-2-amine
CID 24817246
4-(4-fluorophenyl)-N-(2-(2-methyl-5-(trifluoromethyl)-1H-benzo[d]imidazol-1-yl)ethyl)thiazol-2-amine
CID 24817249
4-(3-chloro-4-nitrophenyl)-N-(2-(2-methyl-5-(trifluoromethyl)-1H-benzo[d]imidazol-1-yl)ethyl)thiazol-2-amine
CID 24819710
3-(5,6-Dichloro-2-{2-[4-(4-chloro-3-nitro-phenyl)-thiazol-2-ylamino]-ethyl}-benzoimidazol-1-yl)-propan-1-ol
CID 23724091
3-(2-{2-[4-(4-Chloro-3-nitro-phenyl)-thiazol-2-ylamino]-ethyl}-5-trifluoromethyl-benzoimidazol-1-yl)-propan-1-ol
CID 23724100
2-[4-(4-Chloro-3-nitro-phenyl)-thiazol-2-ylamino]-2-{1-[2-(2-hydroxy-ethoxy)-ethyl]-1H-benzoimidazol-2-yl}-ethanol
CID 23724107

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-nitrophenyl)-N-[1-[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-(4-chloro-3-nitrophenyl)-N-[1-[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1,3-thiazol-2-amine (CID 23724083) is 4-(4-chloro-3-nitrophenyl)-N-[1-[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(4-chloro-3-nitrophenyl)-N-[1-[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(4-chloro-3-nitrophenyl)-N-[1-[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1,3-thiazol-2-amine is Cc1ccc(Cn2c(C(C)Nc3nc(-c4ccc(Cl)c([N+](=O)[O-])c4)cs3)nc3cc(C(F)(F)F)ccc32)cc1.
What is the InChIKey of 4-(4-chloro-3-nitrophenyl)-N-[1-[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1,3-thiazol-2-amine?
The InChIKey is SETLSKCTIVDIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF3N5O2S/c1-15-3-5-17(6-4-15)13-35-23-10-8-19(27(29,30)31)12-21(23)33-25(35)16(2)32-26-34-22(14-39-26)18-7-9-20(28)24(11-18)36(37)38/h3-12,14,16H,13H2,1-2H3,(H,32,34).
What are the key properties of 4-(4-chloro-3-nitrophenyl)-N-[1-[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1,3-thiazol-2-amine?
4-(4-chloro-3-nitrophenyl)-N-[1-[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1,3-thiazol-2-amine has a molecular weight of 572.01 g/mol, XLogP of 8.27, 7 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-[1-[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 23724083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).