4-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-1-oxo-1,2-benzothiazol-3-one

C26H22N2O4S — CID 169269603

IUPAC4-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-1-oxo-1,2-benzothiazol-3-one
SMILESCc1cc(C(C)Nc2cccc3c2C(=O)NS3=O)c2oc(-c3ccccc3)c(C)c(=O)c2c1
InChIInChI=1S/C26H22N2O4S/c1-14-12-18(16(3)27-20-10-7-11-21-22(20)26(30)28-33(21)31)25-19(13-14)23(29)15(2)24(32-25)17-8-5-4-6-9-17/h4-13,16,27H,1-3H3,(H,28,30)
InChIKeyDSAHDALVKIERMY-UHFFFAOYSA-N
MW458.54 g/mol
LogP5.02
Rot. Bonds4

About 4-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-1-oxo-1,2-benzothiazol-3-one

4-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-1-oxo-1,2-benzothiazol-3-one (PubChem CID 169269603) has the molecular formula C26H22N2O4S and a molecular weight of 458.54 g/mol. Its IUPAC name is 4-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-1-oxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name4-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-1-oxo-1,2-benzothiazol-3-one
PubChem CID169269603
Molecular FormulaC26H22N2O4S
Molecular Weight458.54 g/mol
Exact Mass458.13
IUPAC Name4-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-1-oxo-1,2-benzothiazol-3-one
SMILESCc1cc(C(C)Nc2cccc3c2C(=O)NS3=O)c2oc(-c3ccccc3)c(C)c(=O)c2c1
InChIInChI=1S/C26H22N2O4S/c1-14-12-18(16(3)27-20-10-7-11-21-22(20)26(30)28-33(21)31)25-19(13-14)23(29)15(2)24(32-25)17-8-5-4-6-9-17/h4-13,16,27H,1-3H3,(H,28,30)
InChIKeyDSAHDALVKIERMY-UHFFFAOYSA-N
XLogP5.02
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.54
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-1-oxo-1,2-benzothiazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,6-dimethyl-8-[(1R)-1-(2-methylanilino)ethyl]-2-phenylchromen-4-one
CID 169269773
8-[1-(2-bromoanilino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169269250
3,6-dimethyl-2-phenyl-8-[1-[2-(2,2,2-trifluoro-1-hydroxyethyl)anilino]ethyl]chromen-4-one
CID 169269536
8-[(1R)-1-[[2-(2,6-difluorophenyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 174170867
8-[1-[(2-fluoro-3-pyridinyl)amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169270678
3-[2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-6-fluorophenyl]-4H-1,2,4-oxadiazol-5-one
CID 169269465
2-chloro-6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]benzonitrile
CID 169269826
4-[2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]phenyl]-1H-pyridin-2-one
CID 169268865
8-[1-[2-(5-amino-1,3,4-oxadiazol-2-yl)-3-fluoroanilino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169270667
3,6-dimethyl-2-phenyl-8-[(1R)-1-[2-(2-trimethylsilylethynyl)anilino]ethyl]chromen-4-one
CID 169269046
8-[(1R)-1-(2-dimethoxyphosphorylanilino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169270405
4-[2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]phenyl]-1-methylpyridin-2-one
CID 174202182

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-1-oxo-1,2-benzothiazol-3-one?
The IUPAC name of 4-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-1-oxo-1,2-benzothiazol-3-one (CID 169269603) is 4-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-1-oxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 4-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-1-oxo-1,2-benzothiazol-3-one?
The canonical SMILES for 4-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-1-oxo-1,2-benzothiazol-3-one is Cc1cc(C(C)Nc2cccc3c2C(=O)NS3=O)c2oc(-c3ccccc3)c(C)c(=O)c2c1.
What is the InChIKey of 4-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-1-oxo-1,2-benzothiazol-3-one?
The InChIKey is DSAHDALVKIERMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4S/c1-14-12-18(16(3)27-20-10-7-11-21-22(20)26(30)28-33(21)31)25-19(13-14)23(29)15(2)24(32-25)17-8-5-4-6-9-17/h4-13,16,27H,1-3H3,(H,28,30).
What are the key properties of 4-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-1-oxo-1,2-benzothiazol-3-one?
4-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-1-oxo-1,2-benzothiazol-3-one has a molecular weight of 458.54 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-1-oxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 169269603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).