1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzo[f]chromen-3-one

C17H12N2O2S3 — CID 2669083

IUPAC1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzo[f]chromen-3-one
SMILESCSc1nnc(SCc2cc(=O)oc3ccc4ccccc4c23)s1
InChIInChI=1S/C17H12N2O2S3/c1-22-16-18-19-17(24-16)23-9-11-8-14(20)21-13-7-6-10-4-2-3-5-12(10)15(11)13/h2-8H,9H2,1H3
InChIKeyQQCYZTXKDIAIDP-UHFFFAOYSA-N
MW372.50 g/mol
LogP4.81
Rot. Bonds4

About 1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzo[f]chromen-3-one

1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzo[f]chromen-3-one (PubChem CID 2669083) has the molecular formula C17H12N2O2S3 and a molecular weight of 372.50 g/mol. Its IUPAC name is 1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzo[f]chromen-3-one
PubChem CID2669083
Molecular FormulaC17H12N2O2S3
Molecular Weight372.50 g/mol
Exact Mass372.01
IUPAC Name1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzo[f]chromen-3-one
SMILESCSc1nnc(SCc2cc(=O)oc3ccc4ccccc4c23)s1
InChIInChI=1S/C17H12N2O2S3/c1-22-16-18-19-17(24-16)23-9-11-8-14(20)21-13-7-6-10-4-2-3-5-12(10)15(11)13/h2-8H,9H2,1H3
InChIKeyQQCYZTXKDIAIDP-UHFFFAOYSA-N
XLogP4.81
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 3401912
2-methylsulfanyl-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazole
CID 47095910
1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzo[f]chromen-3-one
CID 2633354
1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzo[f]chromen-3-one
CID 2633321
1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 7818101
1-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 7661528
2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 135435235
1-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 9103245
dimethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 8931831
1-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 112782015
1-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]benzo[f]chromen-3-one
CID 7484690
1-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 2632371

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzo[f]chromen-3-one?
The IUPAC name of 1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzo[f]chromen-3-one (CID 2669083) is 1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzo[f]chromen-3-one.
What is the SMILES notation for 1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzo[f]chromen-3-one?
The canonical SMILES for 1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzo[f]chromen-3-one is CSc1nnc(SCc2cc(=O)oc3ccc4ccccc4c23)s1.
What is the InChIKey of 1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzo[f]chromen-3-one?
The InChIKey is QQCYZTXKDIAIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O2S3/c1-22-16-18-19-17(24-16)23-9-11-8-14(20)21-13-7-6-10-4-2-3-5-12(10)15(11)13/h2-8H,9H2,1H3.
What are the key properties of 1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzo[f]chromen-3-one?
1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzo[f]chromen-3-one has a molecular weight of 372.50 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzo[f]chromen-3-one is sourced from PubChem (CID 2669083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).