3-chloro-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]imidazo[1,2-a]pyridine

C15H10ClN5O2S — CID 21239007

IUPAC3-chloro-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]imidazo[1,2-a]pyridine
SMILESO=[N+]([O-])c1ccc2nc(SCc3nc4ccccn4c3Cl)[nH]c2c1
InChIInChI=1S/C15H10ClN5O2S/c16-14-12(17-13-3-1-2-6-20(13)14)8-24-15-18-10-5-4-9(21(22)23)7-11(10)19-15/h1-7H,8H2,(H,18,19)
InChIKeyHWFGOUGBYUQQFQ-UHFFFAOYSA-N
MW359.80 g/mol
LogP4.06
Rot. Bonds4

About 3-chloro-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]imidazo[1,2-a]pyridine

3-chloro-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]imidazo[1,2-a]pyridine (PubChem CID 21239007) has the molecular formula C15H10ClN5O2S and a molecular weight of 359.80 g/mol. Its IUPAC name is 3-chloro-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]imidazo[1,2-a]pyridine.

Molecular Properties

Compound Name3-chloro-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]imidazo[1,2-a]pyridine
PubChem CID21239007
Molecular FormulaC15H10ClN5O2S
Molecular Weight359.80 g/mol
Exact Mass359.02
IUPAC Name3-chloro-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]imidazo[1,2-a]pyridine
SMILESO=[N+]([O-])c1ccc2nc(SCc3nc4ccccn4c3Cl)[nH]c2c1
InChIInChI=1S/C15H10ClN5O2S/c16-14-12(17-13-3-1-2-6-20(13)14)8-24-15-18-10-5-4-9(21(22)23)7-11(10)19-15/h1-7H,8H2,(H,18,19)
InChIKeyHWFGOUGBYUQQFQ-UHFFFAOYSA-N
XLogP4.06
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.80
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(naphthalen-1-ylmethylsulfanyl)-6-nitro-1H-benzimidazole
CID 126394786
2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1H-benzimidazole
CID 5093656
S-(6-nitro-1H-benzimidazol-2-yl) 2-chlorobenzenecarbothioate
CID 5105997
1-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-3-pyridin-2-ylpropan-2-one
CID 159276775
1-(1H-indol-3-yl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanone
CID 4540626
2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[(E)-2-phenylethenyl]phenyl]acetamide
CID 17386472
(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]but-2-enenitrile
CID 135677461
2-(4-methylsulfonylphenyl)-3-(6-nitro-1H-benzimidazol-2-yl)imidazo[1,2-a]pyridine
CID 171933645
methyl 2-[[2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 2946638
6-methoxy-2-[(3-nitrophenyl)methylsulfanyl]-1H-benzimidazole
CID 2650606
2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-3-phenylpropanoic acid
CID 57371568
N-(4-bromophenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide;hydrochloride
CID 163325535

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]imidazo[1,2-a]pyridine?
The IUPAC name of 3-chloro-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]imidazo[1,2-a]pyridine (CID 21239007) is 3-chloro-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]imidazo[1,2-a]pyridine.
What is the SMILES notation for 3-chloro-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]imidazo[1,2-a]pyridine?
The canonical SMILES for 3-chloro-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]imidazo[1,2-a]pyridine is O=[N+]([O-])c1ccc2nc(SCc3nc4ccccn4c3Cl)[nH]c2c1.
What is the InChIKey of 3-chloro-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]imidazo[1,2-a]pyridine?
The InChIKey is HWFGOUGBYUQQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN5O2S/c16-14-12(17-13-3-1-2-6-20(13)14)8-24-15-18-10-5-4-9(21(22)23)7-11(10)19-15/h1-7H,8H2,(H,18,19).
What are the key properties of 3-chloro-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]imidazo[1,2-a]pyridine?
3-chloro-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]imidazo[1,2-a]pyridine has a molecular weight of 359.80 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]imidazo[1,2-a]pyridine is sourced from PubChem (CID 21239007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).