N-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]-8-hydroxy-2-oxochromene-3-carboxamide

C20H17N3O4S — CID 175160658

IUPACN-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]-8-hydroxy-2-oxochromene-3-carboxamide
SMILESCN(C)Cc1ccc2nc(NC(=O)c3cc4cccc(O)c4oc3=O)sc2c1
InChIInChI=1S/C20H17N3O4S/c1-23(2)10-11-6-7-14-16(8-11)28-20(21-14)22-18(25)13-9-12-4-3-5-15(24)17(12)27-19(13)26/h3-9,24H,10H2,1-2H3,(H,21,22,25)
InChIKeyRRFZLDHTYBZAHV-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.42
Rot. Bonds4

About N-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]-8-hydroxy-2-oxochromene-3-carboxamide

N-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]-8-hydroxy-2-oxochromene-3-carboxamide (PubChem CID 175160658) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is N-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]-8-hydroxy-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]-8-hydroxy-2-oxochromene-3-carboxamide
PubChem CID175160658
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC NameN-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]-8-hydroxy-2-oxochromene-3-carboxamide
SMILESCN(C)Cc1ccc2nc(NC(=O)c3cc4cccc(O)c4oc3=O)sc2c1
InChIInChI=1S/C20H17N3O4S/c1-23(2)10-11-6-7-14-16(8-11)28-20(21-14)22-18(25)13-9-12-4-3-5-15(24)17(12)27-19(13)26/h3-9,24H,10H2,1-2H3,(H,21,22,25)
InChIKeyRRFZLDHTYBZAHV-UHFFFAOYSA-N
XLogP3.42
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzothiazol-2-yl)-8-ethoxy-2-oxochromene-3-carboxamide
CID 3475700
N-[6-[[cyclopropyl(methyl)amino]methyl]-1,3-benzothiazol-2-yl]-2-methyl-5-phenylfuran-3-carboxamide
CID 146081515
N-(6-chloro-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide
CID 1144036
2-oxo-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)chromene-3-carboxamide
CID 7202864
N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-7-ethoxy-1-benzofuran-2-carboxamide
CID 41233085
7-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide
CID 40888287
1-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]-3-[(E)-1-pyrazin-2-ylethylideneamino]urea
CID 155566100
5-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 887647
5-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-2-hydroxybenzamide
CID 118657880
2,5-dihydroxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 103687616
2-chloro-5-[(dimethylamino)methyl]-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide
CID 57422814
7-methoxy-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide
CID 40888296

Frequently Asked Questions

What is the IUPAC name of N-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]-8-hydroxy-2-oxochromene-3-carboxamide?
The IUPAC name of N-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]-8-hydroxy-2-oxochromene-3-carboxamide (CID 175160658) is N-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]-8-hydroxy-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]-8-hydroxy-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]-8-hydroxy-2-oxochromene-3-carboxamide is CN(C)Cc1ccc2nc(NC(=O)c3cc4cccc(O)c4oc3=O)sc2c1.
What is the InChIKey of N-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]-8-hydroxy-2-oxochromene-3-carboxamide?
The InChIKey is RRFZLDHTYBZAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S/c1-23(2)10-11-6-7-14-16(8-11)28-20(21-14)22-18(25)13-9-12-4-3-5-15(24)17(12)27-19(13)26/h3-9,24H,10H2,1-2H3,(H,21,22,25).
What are the key properties of N-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]-8-hydroxy-2-oxochromene-3-carboxamide?
N-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]-8-hydroxy-2-oxochromene-3-carboxamide has a molecular weight of 395.44 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]-8-hydroxy-2-oxochromene-3-carboxamide is sourced from PubChem (CID 175160658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).