2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-3-yl]benzenethiol

C18H15NO4S2 — CID 90824771

IUPAC2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-3-yl]benzenethiol
SMILESCOc1ccc(-c2cc(-c3cc(OC)c4c(c3)OCO4)sn2)cc1S
InChIInChI=1S/C18H15NO4S2/c1-20-13-4-3-10(7-16(13)24)12-8-17(25-19-12)11-5-14(21-2)18-15(6-11)22-9-23-18/h3-8,24H,9H2,1-2H3
InChIKeyWLMINACIRVUCFC-UHFFFAOYSA-N
MW373.46 g/mol
LogP4.51
Rot. Bonds4

About 2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-3-yl]benzenethiol

2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-3-yl]benzenethiol (PubChem CID 90824771) has the molecular formula C18H15NO4S2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-3-yl]benzenethiol.

Molecular Properties

Compound Name2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-3-yl]benzenethiol
PubChem CID90824771
Molecular FormulaC18H15NO4S2
Molecular Weight373.46 g/mol
Exact Mass373.04
IUPAC Name2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-3-yl]benzenethiol
SMILESCOc1ccc(-c2cc(-c3cc(OC)c4c(c3)OCO4)sn2)cc1S
InChIInChI=1S/C18H15NO4S2/c1-20-13-4-3-10(7-16(13)24)12-8-17(25-19-12)11-5-14(21-2)18-15(6-11)22-9-23-18/h3-8,24H,9H2,1-2H3
InChIKeyWLMINACIRVUCFC-UHFFFAOYSA-N
XLogP4.51
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-5-[5-(7-methyl-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]benzenethiol
CID 58066614
5-(7-methoxy-1,3-benzodioxol-5-yl)-1H-pyrazol-3-amine
CID 117337654
2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]aniline
CID 59430123
N-ethyl-5-(7-methoxy-1,3-benzodioxol-5-yl)-1,3-thiazol-2-amine
CID 116812081
disodium;[4-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-4-yl]phenyl] phosphate
CID 159512371
3-(1,3-benzodioxol-5-yl)-1,2-thiazol-5-amine
CID 83910432
disodium;[2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane
CID 159665485
2-methoxy-5-[3-(7-methoxy-1,3-benzodioxol-5-yl)pyridazin-4-yl]phenol
CID 172676318
ethyl-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-3-yl]phenoxy]phosphinic acid
CID 90769198
2-(7-methoxy-1,3-benzodioxol-5-yl)-1H-benzimidazole
CID 146024410
2-methoxy-5-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]benzoate
CID 58712055
2-(7-methoxy-1,3-benzodioxol-5-yl)chromen-4-one
CID 86059964

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-3-yl]benzenethiol?
The IUPAC name of 2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-3-yl]benzenethiol (CID 90824771) is 2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-3-yl]benzenethiol.
What is the SMILES notation for 2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-3-yl]benzenethiol?
The canonical SMILES for 2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-3-yl]benzenethiol is COc1ccc(-c2cc(-c3cc(OC)c4c(c3)OCO4)sn2)cc1S.
What is the InChIKey of 2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-3-yl]benzenethiol?
The InChIKey is WLMINACIRVUCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4S2/c1-20-13-4-3-10(7-16(13)24)12-8-17(25-19-12)11-5-14(21-2)18-15(6-11)22-9-23-18/h3-8,24H,9H2,1-2H3.
What are the key properties of 2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-3-yl]benzenethiol?
2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-3-yl]benzenethiol has a molecular weight of 373.46 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-3-yl]benzenethiol is sourced from PubChem (CID 90824771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).