2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethanol

C26H22ClN5O3S — CID 23724117

IUPAC2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethanol
SMILESCc1ccc(Cn2c(C(CO)Nc3nc(-c4ccc(Cl)c([N+](=O)[O-])c4)cs3)nc3ccccc32)cc1
InChIInChI=1S/C26H22ClN5O3S/c1-16-6-8-17(9-7-16)13-31-23-5-3-2-4-20(23)28-25(31)21(14-33)29-26-30-22(15-36-26)18-10-11-19(27)24(12-18)32(34)35/h2-12,15,21,33H,13-14H2,1H3,(H,29,30)
InChIKeyZDSDYLSRLHCZKO-UHFFFAOYSA-N
MW520.01 g/mol
LogP6.22
Rot. Bonds8

About 2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethanol

2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethanol (PubChem CID 23724117) has the molecular formula C26H22ClN5O3S and a molecular weight of 520.01 g/mol. Its IUPAC name is 2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethanol.

Molecular Properties

Compound Name2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethanol
PubChem CID23724117
Molecular FormulaC26H22ClN5O3S
Molecular Weight520.01 g/mol
Exact Mass519.11
IUPAC Name2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethanol
SMILESCc1ccc(Cn2c(C(CO)Nc3nc(-c4ccc(Cl)c([N+](=O)[O-])c4)cs3)nc3ccccc32)cc1
InChIInChI=1S/C26H22ClN5O3S/c1-16-6-8-17(9-7-16)13-31-23-5-3-2-4-20(23)28-25(31)21(14-33)29-26-30-22(15-36-26)18-10-11-19(27)24(12-18)32(34)35/h2-12,15,21,33H,13-14H2,1H3,(H,29,30)
InChIKeyZDSDYLSRLHCZKO-UHFFFAOYSA-N
XLogP6.22
TPSA106.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.01
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

2-[4-(4-Fluoro-phenyl)-thiazol-2-ylamino]-2-[1-(4-methyl-benzyl)-1H-benzoimidazol-2-yl]-ethanol
CID 23724090
[4-(4-Chloro-3-nitro-phenyl)-thiazol-2-yl]-{1-[1-(4-methyl-benzyl)-5-trifluoromethyl-1H-benzoimidazol-2-yl]-ethyl}-amine
CID 23724083
3-(2-{2-[4-(4-Chloro-phenyl)-thiazol-2-ylamino]-ethyl}-5-trifluoromethyl-benzoimidazol-1-yl)-propan-1-ol
CID 23724124
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
2-{1-[2-(2-Hydroxy-ethoxy)-ethyl]-1H-benzoimidazol-2-yl}-2-(4-p-tolyl-thiazol-2-ylamino)-ethanol
CID 23724148
[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
4-(3-chloro-4-nitrophenyl)-N-(2-(2-methyl-5-(trifluoromethyl)-1H-benzo[d]imidazol-1-yl)ethyl)thiazol-2-amine
CID 24819710
2-{1-[4-(4-Chloro-phenyl)-thiazol-2-ylamino]-ethyl}-1-(4-methyl-benzyl)-1H-benzoimidazole-5-carboxylic acid (3-hydroxy-propyl)-amide
CID 23724088
3-(2-{1-[4-(4-Chloro-phenyl)-thiazol-2-ylamino]-2-hydroxy-ethyl}-benzoimidazol-1-yl)-propan-1-ol
CID 23724089
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-(5,6-Dichloro-2-{1-[4-(4-fluoro-phenyl)-thiazol-2-ylamino]-ethyl}-benzoimidazol-1-yl)-propan-1-ol
CID 23724092

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethanol?
The IUPAC name of 2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethanol (CID 23724117) is 2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethanol.
What is the SMILES notation for 2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethanol?
The canonical SMILES for 2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethanol is Cc1ccc(Cn2c(C(CO)Nc3nc(-c4ccc(Cl)c([N+](=O)[O-])c4)cs3)nc3ccccc32)cc1.
What is the InChIKey of 2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethanol?
The InChIKey is ZDSDYLSRLHCZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O3S/c1-16-6-8-17(9-7-16)13-31-23-5-3-2-4-20(23)28-25(31)21(14-33)29-26-30-22(15-36-26)18-10-11-19(27)24(12-18)32(34)35/h2-12,15,21,33H,13-14H2,1H3,(H,29,30).
What are the key properties of 2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethanol?
2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethanol has a molecular weight of 520.01 g/mol, XLogP of 6.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethanol is sourced from PubChem (CID 23724117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).