(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate

C23H16ClN3O5S — CID 41250909

IUPAC(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
SMILESCSc1ccc(C(=O)c2ccccc2C(=O)OCc2cn3cc(Cl)ccc3n2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H16ClN3O5S/c1-33-20-8-6-14(10-19(20)27(30)31)22(28)17-4-2-3-5-18(17)23(29)32-13-16-12-26-11-15(24)7-9-21(26)25-16/h2-12H,13H2,1H3
InChIKeyOISCELUJKDYFQQ-UHFFFAOYSA-N
MW481.92 g/mol
LogP5.21
Rot. Bonds7

About (6-chloroimidazo[1,2-a]pyridin-2-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate

(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate (PubChem CID 41250909) has the molecular formula C23H16ClN3O5S and a molecular weight of 481.92 g/mol. Its IUPAC name is (6-chloroimidazo[1,2-a]pyridin-2-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate.

Molecular Properties

Compound Name(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
PubChem CID41250909
Molecular FormulaC23H16ClN3O5S
Molecular Weight481.92 g/mol
Exact Mass481.05
IUPAC Name(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
SMILESCSc1ccc(C(=O)c2ccccc2C(=O)OCc2cn3cc(Cl)ccc3n2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H16ClN3O5S/c1-33-20-8-6-14(10-19(20)27(30)31)22(28)17-4-2-3-5-18(17)23(29)32-13-16-12-26-11-15(24)7-9-21(26)25-16/h2-12H,13H2,1H3
InChIKeyOISCELUJKDYFQQ-UHFFFAOYSA-N
XLogP5.21
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.92
LogP ≤ 55.21
H-Bond Donors ≤ 50
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

(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl 2-fluorobenzoate
CID 24686105
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 7791935
(2,2-dichlorocyclopropyl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 16959890
phenyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 18081217
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 4821422
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 41385776
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methylsulfanylbenzoate
CID 18199830
[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 55817839
(2-methyl-1,3-thiazol-4-yl)methyl 4-methylsulfanyl-3-nitrobenzoate
CID 7678347
[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 42983727
methyl 5-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methylamino]-2-nitrobenzoate
CID 134017948
[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 16958625

Frequently Asked Questions

What is the IUPAC name of (6-chloroimidazo[1,2-a]pyridin-2-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate?
The IUPAC name of (6-chloroimidazo[1,2-a]pyridin-2-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate (CID 41250909) is (6-chloroimidazo[1,2-a]pyridin-2-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate.
What is the SMILES notation for (6-chloroimidazo[1,2-a]pyridin-2-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate?
The canonical SMILES for (6-chloroimidazo[1,2-a]pyridin-2-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate is CSc1ccc(C(=O)c2ccccc2C(=O)OCc2cn3cc(Cl)ccc3n2)cc1[N+](=O)[O-].
What is the InChIKey of (6-chloroimidazo[1,2-a]pyridin-2-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate?
The InChIKey is OISCELUJKDYFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN3O5S/c1-33-20-8-6-14(10-19(20)27(30)31)22(28)17-4-2-3-5-18(17)23(29)32-13-16-12-26-11-15(24)7-9-21(26)25-16/h2-12H,13H2,1H3.
What are the key properties of (6-chloroimidazo[1,2-a]pyridin-2-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate?
(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate has a molecular weight of 481.92 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloroimidazo[1,2-a]pyridin-2-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate is sourced from PubChem (CID 41250909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).