3-(1,3-benzothiazol-2-yl)-7-[(3,4-dihydroxyphenyl)methoxy]-2-oxochromene-4-carbonitrile

C24H14N2O5S — CID 88988942

IUPAC3-(1,3-benzothiazol-2-yl)-7-[(3,4-dihydroxyphenyl)methoxy]-2-oxochromene-4-carbonitrile
SMILESN#Cc1c(-c2nc3ccccc3s2)c(=O)oc2cc(OCc3ccc(O)c(O)c3)ccc12
InChIInChI=1S/C24H14N2O5S/c25-11-16-15-7-6-14(30-12-13-5-8-18(27)19(28)9-13)10-20(15)31-24(29)22(16)23-26-17-3-1-2-4-21(17)32-23/h1-10,27-28H,12H2
InChIKeyDFXBFAPWKLCANP-UHFFFAOYSA-N
MW442.45 g/mol
LogP4.93
Rot. Bonds4

About 3-(1,3-benzothiazol-2-yl)-7-[(3,4-dihydroxyphenyl)methoxy]-2-oxochromene-4-carbonitrile

3-(1,3-benzothiazol-2-yl)-7-[(3,4-dihydroxyphenyl)methoxy]-2-oxochromene-4-carbonitrile (PubChem CID 88988942) has the molecular formula C24H14N2O5S and a molecular weight of 442.45 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-[(3,4-dihydroxyphenyl)methoxy]-2-oxochromene-4-carbonitrile.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-7-[(3,4-dihydroxyphenyl)methoxy]-2-oxochromene-4-carbonitrile
PubChem CID88988942
Molecular FormulaC24H14N2O5S
Molecular Weight442.45 g/mol
Exact Mass442.06
IUPAC Name3-(1,3-benzothiazol-2-yl)-7-[(3,4-dihydroxyphenyl)methoxy]-2-oxochromene-4-carbonitrile
SMILESN#Cc1c(-c2nc3ccccc3s2)c(=O)oc2cc(OCc3ccc(O)c(O)c3)ccc12
InChIInChI=1S/C24H14N2O5S/c25-11-16-15-7-6-14(30-12-13-5-8-18(27)19(28)9-13)10-20(15)31-24(29)22(16)23-26-17-3-1-2-4-21(17)32-23/h1-10,27-28H,12H2
InChIKeyDFXBFAPWKLCANP-UHFFFAOYSA-N
XLogP4.93
TPSA116.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(1,3-benzothiazol-2-yl)phenoxy]methyl]benzonitrile
CID 126196057
15,52-bis(1,3-benzothiazol-2-yl)-14,51-dioxo-3,6,9,13,20,23,26,40,43,46,50,57,60,63-tetradecaoxaundecacyclo[36.36.1.128,65.02,71.010,19.012,17.027,32.034,39.047,56.049,54.064,69]hexaheptaconta-1(74),2(71),10(19),11,15,17,27,29,31,34(39),35,37,47(56),48,52,54,64,66,68,72-icosaene-16,53-dicarbonitrile
CID 177452876
2-(1,3-benzothiazol-2-yl)-6-hydroxybenzo[f]chromen-3-one
CID 136738571
4-oxo-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]chromene-2-carbonitrile
CID 14842366
3-[6-[bis(2-hydroxyethyl)amino]sulfanyl-1,3-benzothiazol-2-yl]-7-(diethylamino)-2-oxochromene-4-carbonitrile
CID 171502590
5-(1,3-benzothiazol-2-yl)-10,16-dibutyl-10,16-dimethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-6-carbonitrile
CID 59069746
7-(6-aminohexanoyl)-3-(1,3-benzothiazol-2-yl)-4-hydroxychromen-2-one
CID 137182501
8-(1,3-benzothiazol-2-yl)-7-hydroxy-4-methylchromen-2-one
CID 136912374
7-(1,3-benzothiazol-2-ylmethoxy)chromen-2-one
CID 2705029
3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-4-dimethoxyphosphanylchromen-2-one
CID 135294150
[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] butanoate
CID 1402242
4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]benzonitrile
CID 2349528

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-[(3,4-dihydroxyphenyl)methoxy]-2-oxochromene-4-carbonitrile?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-[(3,4-dihydroxyphenyl)methoxy]-2-oxochromene-4-carbonitrile (CID 88988942) is 3-(1,3-benzothiazol-2-yl)-7-[(3,4-dihydroxyphenyl)methoxy]-2-oxochromene-4-carbonitrile.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-[(3,4-dihydroxyphenyl)methoxy]-2-oxochromene-4-carbonitrile?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-[(3,4-dihydroxyphenyl)methoxy]-2-oxochromene-4-carbonitrile is N#Cc1c(-c2nc3ccccc3s2)c(=O)oc2cc(OCc3ccc(O)c(O)c3)ccc12.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-[(3,4-dihydroxyphenyl)methoxy]-2-oxochromene-4-carbonitrile?
The InChIKey is DFXBFAPWKLCANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14N2O5S/c25-11-16-15-7-6-14(30-12-13-5-8-18(27)19(28)9-13)10-20(15)31-24(29)22(16)23-26-17-3-1-2-4-21(17)32-23/h1-10,27-28H,12H2.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-[(3,4-dihydroxyphenyl)methoxy]-2-oxochromene-4-carbonitrile?
3-(1,3-benzothiazol-2-yl)-7-[(3,4-dihydroxyphenyl)methoxy]-2-oxochromene-4-carbonitrile has a molecular weight of 442.45 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-7-[(3,4-dihydroxyphenyl)methoxy]-2-oxochromene-4-carbonitrile is sourced from PubChem (CID 88988942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).