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

C23H23ClN4O2S — CID 171358472

IUPAC7-(diethylamino)-3-[6-(4,5-dihydro-1H-imidazol-2-yl)-1,3-benzothiazol-2-yl]chromen-2-one;hydrochloride
SMILESCCN(CC)c1ccc2cc(-c3nc4ccc(C5=NCCN5)cc4s3)c(=O)oc2c1.Cl
InChIInChI=1S/C23H22N4O2S.ClH/c1-3-27(4-2)16-7-5-14-11-17(23(28)29-19(14)13-16)22-26-18-8-6-15(12-20(18)30-22)21-24-9-10-25-21;/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,24,25);1H
InChIKeyHAIHLAVUYDNDAD-UHFFFAOYSA-N
MW454.98 g/mol
LogP4.69
Rot. Bonds5

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

7-(diethylamino)-3-[6-(4,5-dihydro-1H-imidazol-2-yl)-1,3-benzothiazol-2-yl]chromen-2-one;hydrochloride (PubChem CID 171358472) has the molecular formula C23H23ClN4O2S and a molecular weight of 454.98 g/mol. Its IUPAC name is 7-(diethylamino)-3-[6-(4,5-dihydro-1H-imidazol-2-yl)-1,3-benzothiazol-2-yl]chromen-2-one;hydrochloride.

Molecular Properties

Compound Name7-(diethylamino)-3-[6-(4,5-dihydro-1H-imidazol-2-yl)-1,3-benzothiazol-2-yl]chromen-2-one;hydrochloride
PubChem CID171358472
Molecular FormulaC23H23ClN4O2S
Molecular Weight454.98 g/mol
Exact Mass454.12
IUPAC Name7-(diethylamino)-3-[6-(4,5-dihydro-1H-imidazol-2-yl)-1,3-benzothiazol-2-yl]chromen-2-one;hydrochloride
SMILESCCN(CC)c1ccc2cc(-c3nc4ccc(C5=NCCN5)cc4s3)c(=O)oc2c1.Cl
InChIInChI=1S/C23H22N4O2S.ClH/c1-3-27(4-2)16-7-5-14-11-17(23(28)29-19(14)13-16)22-26-18-8-6-15(12-20(18)30-22)21-24-9-10-25-21;/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,24,25);1H
InChIKeyHAIHLAVUYDNDAD-UHFFFAOYSA-N
XLogP4.69
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.98
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(diethylamino)-3-[6-(4,5-dihydro-1H-imidazol-2-yl)-1,3-benzothiazol-2-yl]chromen-2-one;hydrochloride?
The IUPAC name of 7-(diethylamino)-3-[6-(4,5-dihydro-1H-imidazol-2-yl)-1,3-benzothiazol-2-yl]chromen-2-one;hydrochloride (CID 171358472) is 7-(diethylamino)-3-[6-(4,5-dihydro-1H-imidazol-2-yl)-1,3-benzothiazol-2-yl]chromen-2-one;hydrochloride.
What is the SMILES notation for 7-(diethylamino)-3-[6-(4,5-dihydro-1H-imidazol-2-yl)-1,3-benzothiazol-2-yl]chromen-2-one;hydrochloride?
The canonical SMILES for 7-(diethylamino)-3-[6-(4,5-dihydro-1H-imidazol-2-yl)-1,3-benzothiazol-2-yl]chromen-2-one;hydrochloride is CCN(CC)c1ccc2cc(-c3nc4ccc(C5=NCCN5)cc4s3)c(=O)oc2c1.Cl.
What is the InChIKey of 7-(diethylamino)-3-[6-(4,5-dihydro-1H-imidazol-2-yl)-1,3-benzothiazol-2-yl]chromen-2-one;hydrochloride?
The InChIKey is HAIHLAVUYDNDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S.ClH/c1-3-27(4-2)16-7-5-14-11-17(23(28)29-19(14)13-16)22-26-18-8-6-15(12-20(18)30-22)21-24-9-10-25-21;/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,24,25);1H.
What are the key properties of 7-(diethylamino)-3-[6-(4,5-dihydro-1H-imidazol-2-yl)-1,3-benzothiazol-2-yl]chromen-2-one;hydrochloride?
7-(diethylamino)-3-[6-(4,5-dihydro-1H-imidazol-2-yl)-1,3-benzothiazol-2-yl]chromen-2-one;hydrochloride has a molecular weight of 454.98 g/mol, XLogP of 4.69, 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-(4,5-dihydro-1H-imidazol-2-yl)-1,3-benzothiazol-2-yl]chromen-2-one;hydrochloride is sourced from PubChem (CID 171358472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).