[6-[4-chloro-5-(3,5-diethoxyphenyl)imidazol-1-yl]-3-pyridinyl]methanesulfinate

C19H19ClN3O4S- — CID 174646119

IUPAC[6-[4-chloro-5-(3,5-diethoxyphenyl)imidazol-1-yl]-3-pyridinyl]methanesulfinate
SMILESCCOc1cc(OCC)cc(-c2c(Cl)ncn2-c2ccc(CS(=O)[O-])cn2)c1
InChIInChI=1S/C19H20ClN3O4S/c1-3-26-15-7-14(8-16(9-15)27-4-2)18-19(20)22-12-23(18)17-6-5-13(10-21-17)11-28(24)25/h5-10,12H,3-4,11H2,1-2H3,(H,24,25)/p-1
InChIKeyAULMXAUQHYOKQV-UHFFFAOYSA-M
MW420.90 g/mol
LogP3.76
Rot. Bonds8

About [6-[4-chloro-5-(3,5-diethoxyphenyl)imidazol-1-yl]-3-pyridinyl]methanesulfinate

[6-[4-chloro-5-(3,5-diethoxyphenyl)imidazol-1-yl]-3-pyridinyl]methanesulfinate (PubChem CID 174646119) has the molecular formula C19H19ClN3O4S- and a molecular weight of 420.90 g/mol. Its IUPAC name is [6-[4-chloro-5-(3,5-diethoxyphenyl)imidazol-1-yl]-3-pyridinyl]methanesulfinate.

Molecular Properties

Compound Name[6-[4-chloro-5-(3,5-diethoxyphenyl)imidazol-1-yl]-3-pyridinyl]methanesulfinate
PubChem CID174646119
Molecular FormulaC19H19ClN3O4S-
Molecular Weight420.90 g/mol
Exact Mass420.08
IUPAC Name[6-[4-chloro-5-(3,5-diethoxyphenyl)imidazol-1-yl]-3-pyridinyl]methanesulfinate
SMILESCCOc1cc(OCC)cc(-c2c(Cl)ncn2-c2ccc(CS(=O)[O-])cn2)c1
InChIInChI=1S/C19H20ClN3O4S/c1-3-26-15-7-14(8-16(9-15)27-4-2)18-19(20)22-12-23(18)17-6-5-13(10-21-17)11-28(24)25/h5-10,12H,3-4,11H2,1-2H3,(H,24,25)/p-1
InChIKeyAULMXAUQHYOKQV-UHFFFAOYSA-M
XLogP3.76
TPSA89.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[4-chloro-5-(3,5-diethoxyphenyl)imidazol-1-yl]-3-pyridinyl]methanesulfinate?
The IUPAC name of [6-[4-chloro-5-(3,5-diethoxyphenyl)imidazol-1-yl]-3-pyridinyl]methanesulfinate (CID 174646119) is [6-[4-chloro-5-(3,5-diethoxyphenyl)imidazol-1-yl]-3-pyridinyl]methanesulfinate.
What is the SMILES notation for [6-[4-chloro-5-(3,5-diethoxyphenyl)imidazol-1-yl]-3-pyridinyl]methanesulfinate?
The canonical SMILES for [6-[4-chloro-5-(3,5-diethoxyphenyl)imidazol-1-yl]-3-pyridinyl]methanesulfinate is CCOc1cc(OCC)cc(-c2c(Cl)ncn2-c2ccc(CS(=O)[O-])cn2)c1.
What is the InChIKey of [6-[4-chloro-5-(3,5-diethoxyphenyl)imidazol-1-yl]-3-pyridinyl]methanesulfinate?
The InChIKey is AULMXAUQHYOKQV-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H20ClN3O4S/c1-3-26-15-7-14(8-16(9-15)27-4-2)18-19(20)22-12-23(18)17-6-5-13(10-21-17)11-28(24)25/h5-10,12H,3-4,11H2,1-2H3,(H,24,25)/p-1.
What are the key properties of [6-[4-chloro-5-(3,5-diethoxyphenyl)imidazol-1-yl]-3-pyridinyl]methanesulfinate?
[6-[4-chloro-5-(3,5-diethoxyphenyl)imidazol-1-yl]-3-pyridinyl]methanesulfinate has a molecular weight of 420.90 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-chloro-5-(3,5-diethoxyphenyl)imidazol-1-yl]-3-pyridinyl]methanesulfinate is sourced from PubChem (CID 174646119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).