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

C20H15ClF3N5O2S — CID 24819710

IUPAC4-(3-chloro-4-nitrophenyl)-N-[2-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]ethyl]-1,3-thiazol-2-amine
SMILESCc1nc2cc(C(F)(F)F)ccc2n1CCNc1nc(-c2ccc([N+](=O)[O-])c(Cl)c2)cs1
InChIInChI=1S/C20H15ClF3N5O2S/c1-11-26-15-9-13(20(22,23)24)3-5-18(15)28(11)7-6-25-19-27-16(10-32-19)12-2-4-17(29(30)31)14(21)8-12/h2-5,8-10H,6-7H2,1H3,(H,25,27)
InChIKeyAKELMPAGTQMWDM-UHFFFAOYSA-N
MW481.89 g/mol
LogP6.16
Rot. Bonds6

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

4-(3-chloro-4-nitrophenyl)-N-[2-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]ethyl]-1,3-thiazol-2-amine (PubChem CID 24819710) has the molecular formula C20H15ClF3N5O2S and a molecular weight of 481.89 g/mol. Its IUPAC name is 4-(3-chloro-4-nitrophenyl)-N-[2-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]ethyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(3-chloro-4-nitrophenyl)-N-[2-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]ethyl]-1,3-thiazol-2-amine
PubChem CID24819710
Molecular FormulaC20H15ClF3N5O2S
Molecular Weight481.89 g/mol
Exact Mass481.06
IUPAC Name4-(3-chloro-4-nitrophenyl)-N-[2-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]ethyl]-1,3-thiazol-2-amine
SMILESCc1nc2cc(C(F)(F)F)ccc2n1CCNc1nc(-c2ccc([N+](=O)[O-])c(Cl)c2)cs1
InChIInChI=1S/C20H15ClF3N5O2S/c1-11-26-15-9-13(20(22,23)24)3-5-18(15)28(11)7-6-25-19-27-16(10-32-19)12-2-4-17(29(30)31)14(21)8-12/h2-5,8-10H,6-7H2,1H3,(H,25,27)
InChIKeyAKELMPAGTQMWDM-UHFFFAOYSA-N
XLogP6.16
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.89
LogP ≤ 56.16
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-(3-chloro-4-nitrophenyl)-N-[2-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]ethyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-(3-chloro-4-nitrophenyl)-N-[2-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]ethyl]-1,3-thiazol-2-amine (CID 24819710) is 4-(3-chloro-4-nitrophenyl)-N-[2-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]ethyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(3-chloro-4-nitrophenyl)-N-[2-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]ethyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(3-chloro-4-nitrophenyl)-N-[2-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]ethyl]-1,3-thiazol-2-amine is Cc1nc2cc(C(F)(F)F)ccc2n1CCNc1nc(-c2ccc([N+](=O)[O-])c(Cl)c2)cs1.
What is the InChIKey of 4-(3-chloro-4-nitrophenyl)-N-[2-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]ethyl]-1,3-thiazol-2-amine?
The InChIKey is AKELMPAGTQMWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N5O2S/c1-11-26-15-9-13(20(22,23)24)3-5-18(15)28(11)7-6-25-19-27-16(10-32-19)12-2-4-17(29(30)31)14(21)8-12/h2-5,8-10H,6-7H2,1H3,(H,25,27).
What are the key properties of 4-(3-chloro-4-nitrophenyl)-N-[2-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]ethyl]-1,3-thiazol-2-amine?
4-(3-chloro-4-nitrophenyl)-N-[2-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]ethyl]-1,3-thiazol-2-amine has a molecular weight of 481.89 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-nitrophenyl)-N-[2-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]ethyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 24819710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).