3-(1,3-benzothiazol-2-ylsulfanylmethyl)chromen-2-one

C17H11NO2S2 — CID 25232013

IUPAC3-(1,3-benzothiazol-2-ylsulfanylmethyl)chromen-2-one
SMILESO=c1oc2ccccc2cc1CSc1nc2ccccc2s1
InChIInChI=1S/C17H11NO2S2/c19-16-12(9-11-5-1-3-7-14(11)20-16)10-21-17-18-13-6-2-4-8-15(13)22-17/h1-9H,10H2
InChIKeyAOAIARZXIWKZOG-UHFFFAOYSA-N
MW325.41 g/mol
LogP4.70
Rot. Bonds3

About 3-(1,3-benzothiazol-2-ylsulfanylmethyl)chromen-2-one

3-(1,3-benzothiazol-2-ylsulfanylmethyl)chromen-2-one (PubChem CID 25232013) has the molecular formula C17H11NO2S2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylsulfanylmethyl)chromen-2-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylsulfanylmethyl)chromen-2-one
PubChem CID25232013
Molecular FormulaC17H11NO2S2
Molecular Weight325.41 g/mol
Exact Mass325.02
IUPAC Name3-(1,3-benzothiazol-2-ylsulfanylmethyl)chromen-2-one
SMILESO=c1oc2ccccc2cc1CSc1nc2ccccc2s1
InChIInChI=1S/C17H11NO2S2/c19-16-12(9-11-5-1-3-7-14(11)20-16)10-21-17-18-13-6-2-4-8-15(13)22-17/h1-9H,10H2
InChIKeyAOAIARZXIWKZOG-UHFFFAOYSA-N
XLogP4.70
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanylmethyl)chromen-2-one?
The IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanylmethyl)chromen-2-one (CID 25232013) is 3-(1,3-benzothiazol-2-ylsulfanylmethyl)chromen-2-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylsulfanylmethyl)chromen-2-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylsulfanylmethyl)chromen-2-one is O=c1oc2ccccc2cc1CSc1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylsulfanylmethyl)chromen-2-one?
The InChIKey is AOAIARZXIWKZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO2S2/c19-16-12(9-11-5-1-3-7-14(11)20-16)10-21-17-18-13-6-2-4-8-15(13)22-17/h1-9H,10H2.
What are the key properties of 3-(1,3-benzothiazol-2-ylsulfanylmethyl)chromen-2-one?
3-(1,3-benzothiazol-2-ylsulfanylmethyl)chromen-2-one has a molecular weight of 325.41 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylsulfanylmethyl)chromen-2-one is sourced from PubChem (CID 25232013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).