N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide

C25H27N3O5S — CID 41346632

IUPACN-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide
SMILESCCN(CC)CCN(C(=O)c1cc2ccccc2oc1=O)c1nc2c(OC)ccc(OC)c2s1
InChIInChI=1S/C25H27N3O5S/c1-5-27(6-2)13-14-28(23(29)17-15-16-9-7-8-10-18(16)33-24(17)30)25-26-21-19(31-3)11-12-20(32-4)22(21)34-25/h7-12,15H,5-6,13-14H2,1-4H3
InChIKeyHATHLCXCKBGPAG-UHFFFAOYSA-N
MW481.57 g/mol
LogP4.41
Rot. Bonds9

About N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide

N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide (PubChem CID 41346632) has the molecular formula C25H27N3O5S and a molecular weight of 481.57 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide
PubChem CID41346632
Molecular FormulaC25H27N3O5S
Molecular Weight481.57 g/mol
Exact Mass481.17
IUPAC NameN-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide
SMILESCCN(CC)CCN(C(=O)c1cc2ccccc2oc1=O)c1nc2c(OC)ccc(OC)c2s1
InChIInChI=1S/C25H27N3O5S/c1-5-27(6-2)13-14-28(23(29)17-15-16-9-7-8-10-18(16)33-24(17)30)25-26-21-19(31-3)11-12-20(32-4)22(21)34-25/h7-12,15H,5-6,13-14H2,1-4H3
InChIKeyHATHLCXCKBGPAG-UHFFFAOYSA-N
XLogP4.41
TPSA85.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide;hydrochloride
CID 44924820
N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide
CID 43960304
N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methylbenzamide
CID 7512003
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-oxochromene-3-carboxamide;hydrochloride
CID 44936504
methyl 2-[2-(diethylamino)ethyl-(4,7-dimethoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 43961719
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide
CID 18563897
2-bromo-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44927192
N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2,5-dimethylbenzamide
CID 41346709
N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-7-methoxy-1-benzofuran-2-carboxamide;hydrochloride
CID 44916510
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-methoxybenzamide
CID 41076398
N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide;hydrochloride
CID 44927287
N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2,5-dimethylbenzamide
CID 7511987

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide (CID 41346632) is N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide is CCN(CC)CCN(C(=O)c1cc2ccccc2oc1=O)c1nc2c(OC)ccc(OC)c2s1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide?
The InChIKey is HATHLCXCKBGPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5S/c1-5-27(6-2)13-14-28(23(29)17-15-16-9-7-8-10-18(16)33-24(17)30)25-26-21-19(31-3)11-12-20(32-4)22(21)34-25/h7-12,15H,5-6,13-14H2,1-4H3.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide?
N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide has a molecular weight of 481.57 g/mol, XLogP of 4.41, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 41346632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).