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

C21H18Cl3N5O2S — CID 24789417

IUPAC4-(4-chloro-3-nitrophenyl)-N-[2-(5,6-dichloro-1-propylbenzimidazol-2-yl)ethyl]-1,3-thiazol-2-amine
SMILESCCCn1c(CCNc2nc(-c3ccc(Cl)c([N+](=O)[O-])c3)cs2)nc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C21H18Cl3N5O2S/c1-2-7-28-19-10-15(24)14(23)9-16(19)26-20(28)5-6-25-21-27-17(11-32-21)12-3-4-13(22)18(8-12)29(30)31/h3-4,8-11H,2,5-7H2,1H3,(H,25,27)
InChIKeyGWPLJXRAKALFKS-UHFFFAOYSA-N
MW510.83 g/mol
LogP7.09
Rot. Bonds8

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

4-(4-chloro-3-nitrophenyl)-N-[2-(5,6-dichloro-1-propylbenzimidazol-2-yl)ethyl]-1,3-thiazol-2-amine (PubChem CID 24789417) has the molecular formula C21H18Cl3N5O2S and a molecular weight of 510.83 g/mol. Its IUPAC name is 4-(4-chloro-3-nitrophenyl)-N-[2-(5,6-dichloro-1-propylbenzimidazol-2-yl)ethyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(4-chloro-3-nitrophenyl)-N-[2-(5,6-dichloro-1-propylbenzimidazol-2-yl)ethyl]-1,3-thiazol-2-amine
PubChem CID24789417
Molecular FormulaC21H18Cl3N5O2S
Molecular Weight510.83 g/mol
Exact Mass509.02
IUPAC Name4-(4-chloro-3-nitrophenyl)-N-[2-(5,6-dichloro-1-propylbenzimidazol-2-yl)ethyl]-1,3-thiazol-2-amine
SMILESCCCn1c(CCNc2nc(-c3ccc(Cl)c([N+](=O)[O-])c3)cs2)nc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C21H18Cl3N5O2S/c1-2-7-28-19-10-15(24)14(23)9-16(19)26-20(28)5-6-25-21-27-17(11-32-21)12-3-4-13(22)18(8-12)29(30)31/h3-4,8-11H,2,5-7H2,1H3,(H,25,27)
InChIKeyGWPLJXRAKALFKS-UHFFFAOYSA-N
XLogP7.09
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.83
LogP ≤ 57.09
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-propylbenzimidazol-2-yl)ethyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-(4-chloro-3-nitrophenyl)-N-[2-(5,6-dichloro-1-propylbenzimidazol-2-yl)ethyl]-1,3-thiazol-2-amine (CID 24789417) is 4-(4-chloro-3-nitrophenyl)-N-[2-(5,6-dichloro-1-propylbenzimidazol-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-propylbenzimidazol-2-yl)ethyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(4-chloro-3-nitrophenyl)-N-[2-(5,6-dichloro-1-propylbenzimidazol-2-yl)ethyl]-1,3-thiazol-2-amine is CCCn1c(CCNc2nc(-c3ccc(Cl)c([N+](=O)[O-])c3)cs2)nc2cc(Cl)c(Cl)cc21.
What is the InChIKey of 4-(4-chloro-3-nitrophenyl)-N-[2-(5,6-dichloro-1-propylbenzimidazol-2-yl)ethyl]-1,3-thiazol-2-amine?
The InChIKey is GWPLJXRAKALFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl3N5O2S/c1-2-7-28-19-10-15(24)14(23)9-16(19)26-20(28)5-6-25-21-27-17(11-32-21)12-3-4-13(22)18(8-12)29(30)31/h3-4,8-11H,2,5-7H2,1H3,(H,25,27).
What are the key properties of 4-(4-chloro-3-nitrophenyl)-N-[2-(5,6-dichloro-1-propylbenzimidazol-2-yl)ethyl]-1,3-thiazol-2-amine?
4-(4-chloro-3-nitrophenyl)-N-[2-(5,6-dichloro-1-propylbenzimidazol-2-yl)ethyl]-1,3-thiazol-2-amine has a molecular weight of 510.83 g/mol, XLogP of 7.09, 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-propylbenzimidazol-2-yl)ethyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 24789417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).