7-bromo-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one

C17H11BrN4O2S — CID 16539693

IUPAC7-bromo-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one
SMILESO=c1cc(CSc2nnnn2-c2ccccc2)c2ccc(Br)cc2o1
InChIInChI=1S/C17H11BrN4O2S/c18-12-6-7-14-11(8-16(23)24-15(14)9-12)10-25-17-19-20-21-22(17)13-4-2-1-3-5-13/h1-9H,10H2
InChIKeyJLGDCOFYYVUXLO-UHFFFAOYSA-N
MW415.27 g/mol
LogP3.82
Rot. Bonds4

About 7-bromo-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one

7-bromo-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one (PubChem CID 16539693) has the molecular formula C17H11BrN4O2S and a molecular weight of 415.27 g/mol. Its IUPAC name is 7-bromo-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one.

Molecular Properties

Compound Name7-bromo-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one
PubChem CID16539693
Molecular FormulaC17H11BrN4O2S
Molecular Weight415.27 g/mol
Exact Mass413.98
IUPAC Name7-bromo-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one
SMILESO=c1cc(CSc2nnnn2-c2ccccc2)c2ccc(Br)cc2o1
InChIInChI=1S/C17H11BrN4O2S/c18-12-6-7-14-11(8-16(23)24-15(14)9-12)10-25-17-19-20-21-22(17)13-4-2-1-3-5-13/h1-9H,10H2
InChIKeyJLGDCOFYYVUXLO-UHFFFAOYSA-N
XLogP3.82
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.27
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-bromo-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-chloro-7-methyl-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one
CID 7465426
7-hydroxy-8-methyl-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one
CID 7757090
7-hydroxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]chromen-2-one
CID 9407736
4-bromo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]benzoic acid
CID 91144824
4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-7-hydroxychromen-2-one
CID 8916701
6-ethyl-7-hydroxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]chromen-2-one
CID 9407845
7-bromo-4-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 16518768
7-bromo-4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]chromen-2-one
CID 78765403
1,5-dimethyl-4-[5-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one
CID 166196899
7-bromo-4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
CID 30400025
1-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 7661528
4-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 26650942

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one?
The IUPAC name of 7-bromo-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one (CID 16539693) is 7-bromo-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one.
What is the SMILES notation for 7-bromo-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one?
The canonical SMILES for 7-bromo-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one is O=c1cc(CSc2nnnn2-c2ccccc2)c2ccc(Br)cc2o1.
What is the InChIKey of 7-bromo-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one?
The InChIKey is JLGDCOFYYVUXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN4O2S/c18-12-6-7-14-11(8-16(23)24-15(14)9-12)10-25-17-19-20-21-22(17)13-4-2-1-3-5-13/h1-9H,10H2.
What are the key properties of 7-bromo-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one?
7-bromo-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one has a molecular weight of 415.27 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one is sourced from PubChem (CID 16539693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).