N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride

C22H21ClFN3O3S — CID 12006005

IUPACN-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride
SMILESCN(C)CCCN(C(=O)c1cc2ccccc2oc1=O)c1nc2c(F)cccc2s1.Cl
InChIInChI=1S/C22H20FN3O3S.ClH/c1-25(2)11-6-12-26(22-24-19-16(23)8-5-10-18(19)30-22)20(27)15-13-14-7-3-4-9-17(14)29-21(15)28;/h3-5,7-10,13H,6,11-12H2,1-2H3;1H
InChIKeyBKNKNAAIXWCHSF-UHFFFAOYSA-N
MW461.95 g/mol
LogP4.56
Rot. Bonds6

About N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride

N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride (PubChem CID 12006005) has the molecular formula C22H21ClFN3O3S and a molecular weight of 461.95 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride
PubChem CID12006005
Molecular FormulaC22H21ClFN3O3S
Molecular Weight461.95 g/mol
Exact Mass461.10
IUPAC NameN-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride
SMILESCN(C)CCCN(C(=O)c1cc2ccccc2oc1=O)c1nc2c(F)cccc2s1.Cl
InChIInChI=1S/C22H20FN3O3S.ClH/c1-25(2)11-6-12-26(22-24-19-16(23)8-5-10-18(19)30-22)20(27)15-13-14-7-3-4-9-17(14)29-21(15)28;/h3-5,7-10,13H,6,11-12H2,1-2H3;1H
InChIKeyBKNKNAAIXWCHSF-UHFFFAOYSA-N
XLogP4.56
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.95
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride (CID 12006005) is N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride is CN(C)CCCN(C(=O)c1cc2ccccc2oc1=O)c1nc2c(F)cccc2s1.Cl.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride?
The InChIKey is BKNKNAAIXWCHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3S.ClH/c1-25(2)11-6-12-26(22-24-19-16(23)8-5-10-18(19)30-22)20(27)15-13-14-7-3-4-9-17(14)29-21(15)28;/h3-5,7-10,13H,6,11-12H2,1-2H3;1H.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride?
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride has a molecular weight of 461.95 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride is sourced from PubChem (CID 12006005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).