3-(1,3-benzothiazol-2-yl)-8-prop-2-enylchromen-2-one

C19H13NO2S — CID 4132232

IUPAC3-(1,3-benzothiazol-2-yl)-8-prop-2-enylchromen-2-one
SMILESC=CCc1cccc2cc(-c3nc4ccccc4s3)c(=O)oc12
InChIInChI=1S/C19H13NO2S/c1-2-6-12-7-5-8-13-11-14(19(21)22-17(12)13)18-20-15-9-3-4-10-16(15)23-18/h2-5,7-11H,1,6H2
InChIKeyUPGLKGYQUFFWKD-UHFFFAOYSA-N
MW319.39 g/mol
LogP4.80
Rot. Bonds3

About 3-(1,3-benzothiazol-2-yl)-8-prop-2-enylchromen-2-one

3-(1,3-benzothiazol-2-yl)-8-prop-2-enylchromen-2-one (PubChem CID 4132232) has the molecular formula C19H13NO2S and a molecular weight of 319.39 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-8-prop-2-enylchromen-2-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-8-prop-2-enylchromen-2-one
PubChem CID4132232
Molecular FormulaC19H13NO2S
Molecular Weight319.39 g/mol
Exact Mass319.07
IUPAC Name3-(1,3-benzothiazol-2-yl)-8-prop-2-enylchromen-2-one
SMILESC=CCc1cccc2cc(-c3nc4ccccc4s3)c(=O)oc12
InChIInChI=1S/C19H13NO2S/c1-2-6-12-7-5-8-13-11-14(19(21)22-17(12)13)18-20-15-9-3-4-10-16(15)23-18/h2-5,7-11H,1,6H2
InChIKeyUPGLKGYQUFFWKD-UHFFFAOYSA-N
XLogP4.80
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Coumarin 6
CID 100334
3-(Benzothiazol-2-yl)-7-(diethylamino)-2-oxo-2H-1-benzopyran-4-carbonitrile
CID 112424
2-(2-Methoxyphenyl)benzothiazole
CID 95764
3-(2-Benzothiazolyl)coumarin
CID 395989
NoName_1428
CID 135426721
Benzoic acid 2-methyl-benzothiazol-6-yl ester
CID 836197
3-Benzothiazol-2-yl-7-piperazin-1-yl-chromen-2-one
CID 71621990
2-(2-Ethoxyphenyl)-1,3-benzothiazole
CID 95747
Coumarin 545
CID 5237252
(E)-3-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)but-3-enoic acid
CID 6243853
3-(4,5,6,7-Tetrahydro-benzothiazol-2-yl)-chromen-2-one
CID 846394
4-Methylphenyl 2-methyl-1,3-benzothiazole-6-carboxylate
CID 976399

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-8-prop-2-enylchromen-2-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-8-prop-2-enylchromen-2-one (CID 4132232) is 3-(1,3-benzothiazol-2-yl)-8-prop-2-enylchromen-2-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-8-prop-2-enylchromen-2-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-8-prop-2-enylchromen-2-one is C=CCc1cccc2cc(-c3nc4ccccc4s3)c(=O)oc12.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-8-prop-2-enylchromen-2-one?
The InChIKey is UPGLKGYQUFFWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO2S/c1-2-6-12-7-5-8-13-11-14(19(21)22-17(12)13)18-20-15-9-3-4-10-16(15)23-18/h2-5,7-11H,1,6H2.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-8-prop-2-enylchromen-2-one?
3-(1,3-benzothiazol-2-yl)-8-prop-2-enylchromen-2-one has a molecular weight of 319.39 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-8-prop-2-enylchromen-2-one is sourced from PubChem (CID 4132232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).