3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-4-dimethoxyphosphanylchromen-2-one

C22H23N2O4PS — CID 135294150

IUPAC3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-4-dimethoxyphosphanylchromen-2-one
SMILESCCN(CC)c1ccc2c(P(OC)OC)c(-c3nc4ccccc4s3)c(=O)oc2c1
InChIInChI=1S/C22H23N2O4PS/c1-5-24(6-2)14-11-12-15-17(13-14)28-22(25)19(20(15)29(26-3)27-4)21-23-16-9-7-8-10-18(16)30-21/h7-13H,5-6H2,1-4H3
InChIKeyHWIHIXVWQFUTLF-UHFFFAOYSA-N
MW442.48 g/mol
LogP5.15
Rot. Bonds7

About 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-4-dimethoxyphosphanylchromen-2-one

3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-4-dimethoxyphosphanylchromen-2-one (PubChem CID 135294150) has the molecular formula C22H23N2O4PS and a molecular weight of 442.48 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-4-dimethoxyphosphanylchromen-2-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-4-dimethoxyphosphanylchromen-2-one
PubChem CID135294150
Molecular FormulaC22H23N2O4PS
Molecular Weight442.48 g/mol
Exact Mass442.11
IUPAC Name3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-4-dimethoxyphosphanylchromen-2-one
SMILESCCN(CC)c1ccc2c(P(OC)OC)c(-c3nc4ccccc4s3)c(=O)oc2c1
InChIInChI=1S/C22H23N2O4PS/c1-5-24(6-2)14-11-12-15-17(13-14)28-22(25)19(20(15)29(26-3)27-4)21-23-16-9-7-8-10-18(16)30-21/h7-13H,5-6H2,1-4H3
InChIKeyHWIHIXVWQFUTLF-UHFFFAOYSA-N
XLogP5.15
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.48
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2,6-dimethoxyphenyl) 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylate
CID 87516961
6,16-bis(diethylamino)-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-1(12),2(11),3(8),4,6,13(18),14,16-octaene-10,20-dione
CID 142217669
bis(3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one);iridium;(Z)-pent-2-ene-2,4-diol
CID 11636602
3-[6-[bis(2-hydroxyethyl)amino]sulfanyl-1,3-benzothiazol-2-yl]-7-(diethylamino)-2-oxochromene-4-carbonitrile
CID 171502590
3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-1-ethylquinoxalin-2-one
CID 18730858
3-(1,3-benzothiazol-2-yl)-7-[ethenyl(ethyl)amino]chromen-2-one
CID 58895602
3-(diethylamino)benzo[c][1]benzoxepine-6,11-dione
CID 10085865
7-(diethylamino)-4-methyl-3-pyrimidin-2-ylchromen-2-one
CID 89333106
3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 5449425
2-[7-(diethylamino)-2-oxochromen-3-yl]-N-(3-methoxypropyl)-1,3-benzothiazole-6-sulfonamide
CID 15538581
3-(5-butyl-1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one
CID 22088884
dipotassium;2-[[3-(1,3-benzothiazol-2-yl)-6-methoxy-2-oxochromen-7-yl]-(carboxylatomethyl)amino]acetate
CID 102030971

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-4-dimethoxyphosphanylchromen-2-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-4-dimethoxyphosphanylchromen-2-one (CID 135294150) is 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-4-dimethoxyphosphanylchromen-2-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-4-dimethoxyphosphanylchromen-2-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-4-dimethoxyphosphanylchromen-2-one is CCN(CC)c1ccc2c(P(OC)OC)c(-c3nc4ccccc4s3)c(=O)oc2c1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-4-dimethoxyphosphanylchromen-2-one?
The InChIKey is HWIHIXVWQFUTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N2O4PS/c1-5-24(6-2)14-11-12-15-17(13-14)28-22(25)19(20(15)29(26-3)27-4)21-23-16-9-7-8-10-18(16)30-21/h7-13H,5-6H2,1-4H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-4-dimethoxyphosphanylchromen-2-one?
3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-4-dimethoxyphosphanylchromen-2-one has a molecular weight of 442.48 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-4-dimethoxyphosphanylchromen-2-one is sourced from PubChem (CID 135294150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).