7-(diethylamino)-3-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-benzothiazol-2-yl]chromen-2-one;hydrochloride

C24H25ClN4O2S — CID 171353998

IUPAC7-(diethylamino)-3-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-benzothiazol-2-yl]chromen-2-one;hydrochloride
SMILESCCN(CC)c1ccc2cc(-c3nc4ccc(C5=NCCCN5)cc4s3)c(=O)oc2c1.Cl
InChIInChI=1S/C24H24N4O2S.ClH/c1-3-28(4-2)17-8-6-15-12-18(24(29)30-20(15)14-17)23-27-19-9-7-16(13-21(19)31-23)22-25-10-5-11-26-22;/h6-9,12-14H,3-5,10-11H2,1-2H3,(H,25,26);1H
InChIKeyUKKQYSJWHJRPII-UHFFFAOYSA-N
MW469.01 g/mol
LogP5.08
Rot. Bonds5

About 7-(diethylamino)-3-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-benzothiazol-2-yl]chromen-2-one;hydrochloride

7-(diethylamino)-3-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-benzothiazol-2-yl]chromen-2-one;hydrochloride (PubChem CID 171353998) has the molecular formula C24H25ClN4O2S and a molecular weight of 469.01 g/mol. Its IUPAC name is 7-(diethylamino)-3-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-benzothiazol-2-yl]chromen-2-one;hydrochloride.

Molecular Properties

Compound Name7-(diethylamino)-3-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-benzothiazol-2-yl]chromen-2-one;hydrochloride
PubChem CID171353998
Molecular FormulaC24H25ClN4O2S
Molecular Weight469.01 g/mol
Exact Mass468.14
IUPAC Name7-(diethylamino)-3-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-benzothiazol-2-yl]chromen-2-one;hydrochloride
SMILESCCN(CC)c1ccc2cc(-c3nc4ccc(C5=NCCCN5)cc4s3)c(=O)oc2c1.Cl
InChIInChI=1S/C24H24N4O2S.ClH/c1-3-28(4-2)17-8-6-15-12-18(24(29)30-20(15)14-17)23-27-19-9-7-16(13-21(19)31-23)22-25-10-5-11-26-22;/h6-9,12-14H,3-5,10-11H2,1-2H3,(H,25,26);1H
InChIKeyUKKQYSJWHJRPII-UHFFFAOYSA-N
XLogP5.08
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.01
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', '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
3-(2-Benzothiazolyl)coumarin
CID 395989
3-Benzothiazol-2-yl-7-piperazin-1-yl-chromen-2-one
CID 71621990
Coumarin 545
CID 5237252
Benzoic acid 2-benzothiazol-2-yl-5-benzoylamino-phenyl ester
CID 3120642
N-(3-(dimethylamino)propyl)-N-(6-methylbenzo[d]thiazol-2-yl)-2-oxo-2H-chromene-3-carboxamide hydrochloride
CID 12006025
7-(diethylamino)-3-(4-phenyl-1,3-thiazol-2-yl)-2H-chromen-2-one
CID 1831259
Coumarin 531
CID 174906
3-(1,3-Benzothiazol-2-yl)-7-[4-(diethylamino)phenyl]chromen-2-one
CID 54583338
1-Phenyl-2-[4-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-benzothiazol-2-yl]phenoxy]ethanone;hydrochloride
CID 168285832
US11447480, Example 69
CID 155681188

Frequently Asked Questions

What is the IUPAC name of 7-(diethylamino)-3-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-benzothiazol-2-yl]chromen-2-one;hydrochloride?
The IUPAC name of 7-(diethylamino)-3-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-benzothiazol-2-yl]chromen-2-one;hydrochloride (CID 171353998) is 7-(diethylamino)-3-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-benzothiazol-2-yl]chromen-2-one;hydrochloride.
What is the SMILES notation for 7-(diethylamino)-3-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-benzothiazol-2-yl]chromen-2-one;hydrochloride?
The canonical SMILES for 7-(diethylamino)-3-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-benzothiazol-2-yl]chromen-2-one;hydrochloride is CCN(CC)c1ccc2cc(-c3nc4ccc(C5=NCCCN5)cc4s3)c(=O)oc2c1.Cl.
What is the InChIKey of 7-(diethylamino)-3-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-benzothiazol-2-yl]chromen-2-one;hydrochloride?
The InChIKey is UKKQYSJWHJRPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2S.ClH/c1-3-28(4-2)17-8-6-15-12-18(24(29)30-20(15)14-17)23-27-19-9-7-16(13-21(19)31-23)22-25-10-5-11-26-22;/h6-9,12-14H,3-5,10-11H2,1-2H3,(H,25,26);1H.
What are the key properties of 7-(diethylamino)-3-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-benzothiazol-2-yl]chromen-2-one;hydrochloride?
7-(diethylamino)-3-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-benzothiazol-2-yl]chromen-2-one;hydrochloride has a molecular weight of 469.01 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)-3-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-benzothiazol-2-yl]chromen-2-one;hydrochloride is sourced from PubChem (CID 171353998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).