[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] 3-phenylprop-2-enoate

C25H15NO4S — CID 3701094

IUPAC[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] 3-phenylprop-2-enoate
SMILESO=C(C=Cc1ccccc1)Oc1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1
InChIInChI=1S/C25H15NO4S/c27-23(13-10-16-6-2-1-3-7-16)29-18-12-11-17-14-19(25(28)30-21(17)15-18)24-26-20-8-4-5-9-22(20)31-24/h1-15H
InChIKeyAIWDHALZIAUMJG-UHFFFAOYSA-N
MW425.47 g/mol
LogP5.69
Rot. Bonds4

About [3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] 3-phenylprop-2-enoate

[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] 3-phenylprop-2-enoate (PubChem CID 3701094) has the molecular formula C25H15NO4S and a molecular weight of 425.47 g/mol. Its IUPAC name is [3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] 3-phenylprop-2-enoate
PubChem CID3701094
Molecular FormulaC25H15NO4S
Molecular Weight425.47 g/mol
Exact Mass425.07
IUPAC Name[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] 3-phenylprop-2-enoate
SMILESO=C(C=Cc1ccccc1)Oc1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1
InChIInChI=1S/C25H15NO4S/c27-23(13-10-16-6-2-1-3-7-16)29-18-12-11-17-14-19(25(28)30-21(17)15-18)24-26-20-8-4-5-9-22(20)31-24/h1-15H
InChIKeyAIWDHALZIAUMJG-UHFFFAOYSA-N
XLogP5.69
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.47
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] butanoate
CID 1402242
3-(1,3-benzothiazol-2-yl)-7-piperidin-4-yloxychromen-2-one
CID 71622682
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-phenylprop-2-enoate
CID 19187547
3-(1,3-benzothiazol-2-yl)-7-piperazin-1-ylchromen-2-one
CID 71621990
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-phenylprop-2-enoate
CID 19185477
3-(1,3-benzothiazol-2-yl)-6-bromochromen-2-one
CID 1119428
3-(1,3-benzothiazol-2-yl)-7-[ethenyl(ethyl)amino]chromen-2-one
CID 58895602
(2-sulfamoyl-1,3-benzothiazol-5-yl) (E)-3-phenylprop-2-enoate
CID 70231665
3-(1,3-benzothiazol-2-yl)-7-(pentylamino)chromen-2-one
CID 162774158
3-(1,3-benzothiazol-2-yl)-8-pyrrolidin-1-ylbenzo[g]chromen-2-one
CID 137366846
3-(1,3-benzothiazol-2-yl)-7-(4-methyl-5-phenyltriazol-2-yl)chromen-2-one
CID 88742087
3-(1,3-benzothiazol-2-yl)-7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]chromen-2-one
CID 95398905

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] 3-phenylprop-2-enoate?
The IUPAC name of [3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] 3-phenylprop-2-enoate (CID 3701094) is [3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] 3-phenylprop-2-enoate.
What is the SMILES notation for [3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] 3-phenylprop-2-enoate?
The canonical SMILES for [3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] 3-phenylprop-2-enoate is O=C(C=Cc1ccccc1)Oc1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.
What is the InChIKey of [3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] 3-phenylprop-2-enoate?
The InChIKey is AIWDHALZIAUMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15NO4S/c27-23(13-10-16-6-2-1-3-7-16)29-18-12-11-17-14-19(25(28)30-21(17)15-18)24-26-20-8-4-5-9-22(20)31-24/h1-15H.
What are the key properties of [3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] 3-phenylprop-2-enoate?
[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] 3-phenylprop-2-enoate has a molecular weight of 425.47 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] 3-phenylprop-2-enoate is sourced from PubChem (CID 3701094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).