6-bromo-3-[2-[4-(dimethylamino)phenyl]-1,3-thiazolidine-3-carbonyl]chromen-2-one

C21H19BrN2O3S — CID 2880748

IUPAC6-bromo-3-[2-[4-(dimethylamino)phenyl]-1,3-thiazolidine-3-carbonyl]chromen-2-one
SMILESCN(C)c1ccc(C2SCCN2C(=O)c2cc3cc(Br)ccc3oc2=O)cc1
InChIInChI=1S/C21H19BrN2O3S/c1-23(2)16-6-3-13(4-7-16)20-24(9-10-28-20)19(25)17-12-14-11-15(22)5-8-18(14)27-21(17)26/h3-8,11-12,20H,9-10H2,1-2H3
InChIKeyLLPKMSAUNXLXHE-UHFFFAOYSA-N
MW459.37 g/mol
LogP4.51
Rot. Bonds3

About 6-bromo-3-[2-[4-(dimethylamino)phenyl]-1,3-thiazolidine-3-carbonyl]chromen-2-one

6-bromo-3-[2-[4-(dimethylamino)phenyl]-1,3-thiazolidine-3-carbonyl]chromen-2-one (PubChem CID 2880748) has the molecular formula C21H19BrN2O3S and a molecular weight of 459.37 g/mol. Its IUPAC name is 6-bromo-3-[2-[4-(dimethylamino)phenyl]-1,3-thiazolidine-3-carbonyl]chromen-2-one.

Molecular Properties

Compound Name6-bromo-3-[2-[4-(dimethylamino)phenyl]-1,3-thiazolidine-3-carbonyl]chromen-2-one
PubChem CID2880748
Molecular FormulaC21H19BrN2O3S
Molecular Weight459.37 g/mol
Exact Mass458.03
IUPAC Name6-bromo-3-[2-[4-(dimethylamino)phenyl]-1,3-thiazolidine-3-carbonyl]chromen-2-one
SMILESCN(C)c1ccc(C2SCCN2C(=O)c2cc3cc(Br)ccc3oc2=O)cc1
InChIInChI=1S/C21H19BrN2O3S/c1-23(2)16-6-3-13(4-7-16)20-24(9-10-28-20)19(25)17-12-14-11-15(22)5-8-18(14)27-21(17)26/h3-8,11-12,20H,9-10H2,1-2H3
InChIKeyLLPKMSAUNXLXHE-UHFFFAOYSA-N
XLogP4.51
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.37
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

N-(4-(dimethylamino)benzyl)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-oxo-2H-chromene-3-carboxamide
CID 4615689
N-(1,1-dioxido-2,3-dihydrothiophen-3-yl)-2-oxo-N-(p-tolyl)-2H-chromene-3-carboxamide
CID 2947988
N-(3-bromobenzyl)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-oxo-2H-chromene-3-carboxamide
CID 5168351
6-bromo-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2H-chromen-2-one
CID 1045842
N-[(5-Bromo-2-methoxyphenyl)methyl]-2-[(1-methyl-2-oxo-1,2-dihydroquinolin-4-YL)sulfanyl]acetamide
CID 16020432
2-[4-(Dimethylamino)phenyl]-3-(4-methyl-2-oxochromen-7-yl)-1,3-thiazolidin-4-one
CID 44817437
6-bromo-N-(2-bromo-4-methylphenyl)-2-oxo-2H-chromene-3-carboxamide
CID 1104479
3-{[2-(4-bromophenyl)-1,3-thiazolidin-3-yl]carbonyl}-2H-chromen-2-one
CID 599757
6-bromo-3-(2-(2,5-dimethoxyphenyl)thiazolidine-3-carbonyl)-2H-chromen-2-one
CID 4150408
6-bromo-N-(4-methylphenyl)-2-oxo-2H-chromene-3-carboxamide
CID 1068184
6-bromo-N-(4-ethylphenyl)-2-oxo-2H-chromene-3-carboxamide
CID 1075119
6-Bromo-3-(1,2,3,4-tetrahydroquinolylcarbonyl)chromen-2-one
CID 1327337

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[2-[4-(dimethylamino)phenyl]-1,3-thiazolidine-3-carbonyl]chromen-2-one?
The IUPAC name of 6-bromo-3-[2-[4-(dimethylamino)phenyl]-1,3-thiazolidine-3-carbonyl]chromen-2-one (CID 2880748) is 6-bromo-3-[2-[4-(dimethylamino)phenyl]-1,3-thiazolidine-3-carbonyl]chromen-2-one.
What is the SMILES notation for 6-bromo-3-[2-[4-(dimethylamino)phenyl]-1,3-thiazolidine-3-carbonyl]chromen-2-one?
The canonical SMILES for 6-bromo-3-[2-[4-(dimethylamino)phenyl]-1,3-thiazolidine-3-carbonyl]chromen-2-one is CN(C)c1ccc(C2SCCN2C(=O)c2cc3cc(Br)ccc3oc2=O)cc1.
What is the InChIKey of 6-bromo-3-[2-[4-(dimethylamino)phenyl]-1,3-thiazolidine-3-carbonyl]chromen-2-one?
The InChIKey is LLPKMSAUNXLXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O3S/c1-23(2)16-6-3-13(4-7-16)20-24(9-10-28-20)19(25)17-12-14-11-15(22)5-8-18(14)27-21(17)26/h3-8,11-12,20H,9-10H2,1-2H3.
What are the key properties of 6-bromo-3-[2-[4-(dimethylamino)phenyl]-1,3-thiazolidine-3-carbonyl]chromen-2-one?
6-bromo-3-[2-[4-(dimethylamino)phenyl]-1,3-thiazolidine-3-carbonyl]chromen-2-one has a molecular weight of 459.37 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[2-[4-(dimethylamino)phenyl]-1,3-thiazolidine-3-carbonyl]chromen-2-one is sourced from PubChem (CID 2880748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).