7-hydroxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]chromen-2-one

C18H14N4O3S — CID 9407736

IUPAC7-hydroxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]chromen-2-one
SMILESCc1ccc(-n2nnnc2SCc2cc(=O)oc3cc(O)ccc23)cc1
InChIInChI=1S/C18H14N4O3S/c1-11-2-4-13(5-3-11)22-18(19-20-21-22)26-10-12-8-17(24)25-16-9-14(23)6-7-15(12)16/h2-9,23H,10H2,1H3
InChIKeyDDEXZILZRGVLHC-UHFFFAOYSA-N
MW366.40 g/mol
LogP3.08
Rot. Bonds4

About 7-hydroxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]chromen-2-one

7-hydroxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]chromen-2-one (PubChem CID 9407736) has the molecular formula C18H14N4O3S and a molecular weight of 366.40 g/mol. Its IUPAC name is 7-hydroxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]chromen-2-one.

Molecular Properties

Compound Name7-hydroxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]chromen-2-one
PubChem CID9407736
Molecular FormulaC18H14N4O3S
Molecular Weight366.40 g/mol
Exact Mass366.08
IUPAC Name7-hydroxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]chromen-2-one
SMILESCc1ccc(-n2nnnc2SCc2cc(=O)oc3cc(O)ccc23)cc1
InChIInChI=1S/C18H14N4O3S/c1-11-2-4-13(5-3-11)22-18(19-20-21-22)26-10-12-8-17(24)25-16-9-14(23)6-7-15(12)16/h2-9,23H,10H2,1H3
InChIKeyDDEXZILZRGVLHC-UHFFFAOYSA-N
XLogP3.08
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-ethyl-7-hydroxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]chromen-2-one
CID 9407845
4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-7-hydroxychromen-2-one
CID 8916701
7-bromo-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one
CID 16539693
7-hydroxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
CID 7866692
7-hydroxy-8-methyl-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one
CID 7757090
6-chloro-7-methyl-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one
CID 7465426
4-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 26650942
1-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 7661528
7-hydroxy-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 40550075
(7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methylphenyl)sulfanylacetate
CID 7675933
7-hydroxy-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)chromen-2-one
CID 7877079
7-methyl-4-[(4-methylphenyl)sulfanylmethyl]chromen-2-one
CID 16528189

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]chromen-2-one?
The IUPAC name of 7-hydroxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]chromen-2-one (CID 9407736) is 7-hydroxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]chromen-2-one.
What is the SMILES notation for 7-hydroxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]chromen-2-one?
The canonical SMILES for 7-hydroxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]chromen-2-one is Cc1ccc(-n2nnnc2SCc2cc(=O)oc3cc(O)ccc23)cc1.
What is the InChIKey of 7-hydroxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]chromen-2-one?
The InChIKey is DDEXZILZRGVLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3S/c1-11-2-4-13(5-3-11)22-18(19-20-21-22)26-10-12-8-17(24)25-16-9-14(23)6-7-15(12)16/h2-9,23H,10H2,1H3.
What are the key properties of 7-hydroxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]chromen-2-one?
7-hydroxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]chromen-2-one has a molecular weight of 366.40 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]chromen-2-one is sourced from PubChem (CID 9407736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).