sodium 4-[3-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]phenolate

C18H16NNaO4S — CID 25028163

IUPACsodium 4-[3-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]phenolate
SMILESCOc1cc(-c2nscc2-c2ccc([O-])cc2)cc(OC)c1OC.[Na+]
InChIInChI=1S/C18H17NO4S.Na/c1-21-15-8-12(9-16(22-2)18(15)23-3)17-14(10-24-19-17)11-4-6-13(20)7-5-11;/h4-10,20H,1-3H3;/q;+1/p-1
InChIKeyXDNFOHYCIOWSKM-UHFFFAOYSA-M
MW365.39 g/mol
LogP0.58
Rot. Bonds5

About sodium 4-[3-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]phenolate

sodium 4-[3-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]phenolate (PubChem CID 25028163) has the molecular formula C18H16NNaO4S and a molecular weight of 365.39 g/mol. Its IUPAC name is sodium 4-[3-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]phenolate.

Molecular Properties

Compound Namesodium 4-[3-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]phenolate
PubChem CID25028163
Molecular FormulaC18H16NNaO4S
Molecular Weight365.39 g/mol
Exact Mass365.07
IUPAC Namesodium 4-[3-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]phenolate
SMILESCOc1cc(-c2nscc2-c2ccc([O-])cc2)cc(OC)c1OC.[Na+]
InChIInChI=1S/C18H17NO4S.Na/c1-21-15-8-12(9-16(22-2)18(15)23-3)17-14(10-24-19-17)11-4-6-13(20)7-5-11;/h4-10,20H,1-3H3;/q;+1/p-1
InChIKeyXDNFOHYCIOWSKM-UHFFFAOYSA-M
XLogP0.58
TPSA63.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[3-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]phenolate?
The IUPAC name of sodium 4-[3-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]phenolate (CID 25028163) is sodium 4-[3-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]phenolate.
What is the SMILES notation for sodium 4-[3-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]phenolate?
The canonical SMILES for sodium 4-[3-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]phenolate is COc1cc(-c2nscc2-c2ccc([O-])cc2)cc(OC)c1OC.[Na+].
What is the InChIKey of sodium 4-[3-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]phenolate?
The InChIKey is XDNFOHYCIOWSKM-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H17NO4S.Na/c1-21-15-8-12(9-16(22-2)18(15)23-3)17-14(10-24-19-17)11-4-6-13(20)7-5-11;/h4-10,20H,1-3H3;/q;+1/p-1.
What are the key properties of sodium 4-[3-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]phenolate?
sodium 4-[3-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]phenolate has a molecular weight of 365.39 g/mol, XLogP of 0.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[3-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]phenolate is sourced from PubChem (CID 25028163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).