N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride

C23H24ClN3O3S — CID 12006025

IUPACN-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride
SMILESCc1ccc2nc(N(CCCN(C)C)C(=O)c3cc4ccccc4oc3=O)sc2c1.Cl
InChIInChI=1S/C23H23N3O3S.ClH/c1-15-9-10-18-20(13-15)30-23(24-18)26(12-6-11-25(2)3)21(27)17-14-16-7-4-5-8-19(16)29-22(17)28;/h4-5,7-10,13-14H,6,11-12H2,1-3H3;1H
InChIKeyZXFXNJPQNBYQKS-UHFFFAOYSA-N
MW457.98 g/mol
LogP4.73
Rot. Bonds6

About N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride

N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride (PubChem CID 12006025) has the molecular formula C23H24ClN3O3S and a molecular weight of 457.98 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride
PubChem CID12006025
Molecular FormulaC23H24ClN3O3S
Molecular Weight457.98 g/mol
Exact Mass457.12
IUPAC NameN-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride
SMILESCc1ccc2nc(N(CCCN(C)C)C(=O)c3cc4ccccc4oc3=O)sc2c1.Cl
InChIInChI=1S/C23H23N3O3S.ClH/c1-15-9-10-18-20(13-15)30-23(24-18)26(12-6-11-25(2)3)21(27)17-14-16-7-4-5-8-19(16)29-22(17)28;/h4-5,7-10,13-14H,6,11-12H2,1-3H3;1H
InChIKeyZXFXNJPQNBYQKS-UHFFFAOYSA-N
XLogP4.73
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.98
LogP ≤ 54.73
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-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride (CID 12006025) is N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride is Cc1ccc2nc(N(CCCN(C)C)C(=O)c3cc4ccccc4oc3=O)sc2c1.Cl.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride?
The InChIKey is ZXFXNJPQNBYQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S.ClH/c1-15-9-10-18-20(13-15)30-23(24-18)26(12-6-11-25(2)3)21(27)17-14-16-7-4-5-8-19(16)29-22(17)28;/h4-5,7-10,13-14H,6,11-12H2,1-3H3;1H.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride?
N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride has a molecular weight of 457.98 g/mol, XLogP of 4.73, 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-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride is sourced from PubChem (CID 12006025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).