7-hydroxy-2-methyl-3-[4-(2H-tetrazol-5-yl)phenyl]thiochromen-4-one

C17H12N4O2S — CID 53357174

IUPAC7-hydroxy-2-methyl-3-[4-(2H-tetrazol-5-yl)phenyl]thiochromen-4-one
SMILESCc1sc2cc(O)ccc2c(=O)c1-c1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C17H12N4O2S/c1-9-15(16(23)13-7-6-12(22)8-14(13)24-9)10-2-4-11(5-3-10)17-18-20-21-19-17/h2-8,22H,1H3,(H,18,19,20,21)
InChIKeyZXBGKUANALHIOU-UHFFFAOYSA-N
MW336.38 g/mol
LogP3.12
Rot. Bonds2

About 7-hydroxy-2-methyl-3-[4-(2H-tetrazol-5-yl)phenyl]thiochromen-4-one

7-hydroxy-2-methyl-3-[4-(2H-tetrazol-5-yl)phenyl]thiochromen-4-one (PubChem CID 53357174) has the molecular formula C17H12N4O2S and a molecular weight of 336.38 g/mol. Its IUPAC name is 7-hydroxy-2-methyl-3-[4-(2H-tetrazol-5-yl)phenyl]thiochromen-4-one.

Molecular Properties

Compound Name7-hydroxy-2-methyl-3-[4-(2H-tetrazol-5-yl)phenyl]thiochromen-4-one
PubChem CID53357174
Molecular FormulaC17H12N4O2S
Molecular Weight336.38 g/mol
Exact Mass336.07
IUPAC Name7-hydroxy-2-methyl-3-[4-(2H-tetrazol-5-yl)phenyl]thiochromen-4-one
SMILESCc1sc2cc(O)ccc2c(=O)c1-c1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C17H12N4O2S/c1-9-15(16(23)13-7-6-12(22)8-14(13)24-9)10-2-4-11(5-3-10)17-18-20-21-19-17/h2-8,22H,1H3,(H,18,19,20,21)
InChIKeyZXBGKUANALHIOU-UHFFFAOYSA-N
XLogP3.12
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-2-methyl-3-[4-(2H-tetrazol-5-yl)phenyl]thiochromen-4-one?
The IUPAC name of 7-hydroxy-2-methyl-3-[4-(2H-tetrazol-5-yl)phenyl]thiochromen-4-one (CID 53357174) is 7-hydroxy-2-methyl-3-[4-(2H-tetrazol-5-yl)phenyl]thiochromen-4-one.
What is the SMILES notation for 7-hydroxy-2-methyl-3-[4-(2H-tetrazol-5-yl)phenyl]thiochromen-4-one?
The canonical SMILES for 7-hydroxy-2-methyl-3-[4-(2H-tetrazol-5-yl)phenyl]thiochromen-4-one is Cc1sc2cc(O)ccc2c(=O)c1-c1ccc(-c2nn[nH]n2)cc1.
What is the InChIKey of 7-hydroxy-2-methyl-3-[4-(2H-tetrazol-5-yl)phenyl]thiochromen-4-one?
The InChIKey is ZXBGKUANALHIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O2S/c1-9-15(16(23)13-7-6-12(22)8-14(13)24-9)10-2-4-11(5-3-10)17-18-20-21-19-17/h2-8,22H,1H3,(H,18,19,20,21).
What are the key properties of 7-hydroxy-2-methyl-3-[4-(2H-tetrazol-5-yl)phenyl]thiochromen-4-one?
7-hydroxy-2-methyl-3-[4-(2H-tetrazol-5-yl)phenyl]thiochromen-4-one has a molecular weight of 336.38 g/mol, XLogP of 3.12, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-2-methyl-3-[4-(2H-tetrazol-5-yl)phenyl]thiochromen-4-one is sourced from PubChem (CID 53357174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).