sodium;4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]sulfanylbenzoic acid;hydride

C20H20ClN2NaO2S — CID 173353595

IUPACsodium;4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]sulfanylbenzoic acid;hydride
SMILESO=C(O)c1ccc(SC(CCc2ccc(Cl)cc2)Cn2ccnc2)cc1.[H-].[Na+]
InChIInChI=1S/C20H19ClN2O2S.Na.H/c21-17-6-1-15(2-7-17)3-8-19(13-23-12-11-22-14-23)26-18-9-4-16(5-10-18)20(24)25;;/h1-2,4-7,9-12,14,19H,3,8,13H2,(H,24,25);;/q;+1;-1
InChIKeyXHWHVYQKSWSOQH-UHFFFAOYSA-N
MW410.90 g/mol
LogP2.14
Rot. Bonds8

About sodium;4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]sulfanylbenzoic acid;hydride

sodium;4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]sulfanylbenzoic acid;hydride (PubChem CID 173353595) has the molecular formula C20H20ClN2NaO2S and a molecular weight of 410.90 g/mol. Its IUPAC name is sodium;4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]sulfanylbenzoic acid;hydride.

Molecular Properties

Compound Namesodium;4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]sulfanylbenzoic acid;hydride
PubChem CID173353595
Molecular FormulaC20H20ClN2NaO2S
Molecular Weight410.90 g/mol
Exact Mass410.08
IUPAC Namesodium;4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]sulfanylbenzoic acid;hydride
SMILESO=C(O)c1ccc(SC(CCc2ccc(Cl)cc2)Cn2ccnc2)cc1.[H-].[Na+]
InChIInChI=1S/C20H19ClN2O2S.Na.H/c21-17-6-1-15(2-7-17)3-8-19(13-23-12-11-22-14-23)26-18-9-4-16(5-10-18)20(24)25;;/h1-2,4-7,9-12,14,19H,3,8,13H2,(H,24,25);;/q;+1;-1
InChIKeyXHWHVYQKSWSOQH-UHFFFAOYSA-N
XLogP2.14
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium;4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]sulfanylbenzoic acid;hydride?
The IUPAC name of sodium;4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]sulfanylbenzoic acid;hydride (CID 173353595) is sodium;4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]sulfanylbenzoic acid;hydride.
What is the SMILES notation for sodium;4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]sulfanylbenzoic acid;hydride?
The canonical SMILES for sodium;4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]sulfanylbenzoic acid;hydride is O=C(O)c1ccc(SC(CCc2ccc(Cl)cc2)Cn2ccnc2)cc1.[H-].[Na+].
What is the InChIKey of sodium;4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]sulfanylbenzoic acid;hydride?
The InChIKey is XHWHVYQKSWSOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O2S.Na.H/c21-17-6-1-15(2-7-17)3-8-19(13-23-12-11-22-14-23)26-18-9-4-16(5-10-18)20(24)25;;/h1-2,4-7,9-12,14,19H,3,8,13H2,(H,24,25);;/q;+1;-1.
What are the key properties of sodium;4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]sulfanylbenzoic acid;hydride?
sodium;4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]sulfanylbenzoic acid;hydride has a molecular weight of 410.90 g/mol, XLogP of 2.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]sulfanylbenzoic acid;hydride is sourced from PubChem (CID 173353595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).