6,8-dibromo-3-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one

C20H14Br2N2O6S — CID 23847938

IUPAC6,8-dibromo-3-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one
SMILESCOc1ccc(C2SCCN2C(=O)c2cc3cc(Br)cc(Br)c3oc2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C20H14Br2N2O6S/c1-29-16-3-2-10(8-15(16)24(27)28)19-23(4-5-31-19)18(25)13-7-11-6-12(21)9-14(22)17(11)30-20(13)26/h2-3,6-9,19H,4-5H2,1H3
InChIKeyNPNKRKRKRPASTK-UHFFFAOYSA-N
MW570.22 g/mol
LogP5.12
Rot. Bonds4

About 6,8-dibromo-3-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one

6,8-dibromo-3-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one (PubChem CID 23847938) has the molecular formula C20H14Br2N2O6S and a molecular weight of 570.22 g/mol. Its IUPAC name is 6,8-dibromo-3-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one.

Molecular Properties

Compound Name6,8-dibromo-3-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one
PubChem CID23847938
Molecular FormulaC20H14Br2N2O6S
Molecular Weight570.22 g/mol
Exact Mass567.89
IUPAC Name6,8-dibromo-3-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one
SMILESCOc1ccc(C2SCCN2C(=O)c2cc3cc(Br)cc(Br)c3oc2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C20H14Br2N2O6S/c1-29-16-3-2-10(8-15(16)24(27)28)19-23(4-5-31-19)18(25)13-7-11-6-12(21)9-14(22)17(11)30-20(13)26/h2-3,6-9,19H,4-5H2,1H3
InChIKeyNPNKRKRKRPASTK-UHFFFAOYSA-N
XLogP5.12
TPSA102.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.22
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one
CID 4589668
2-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]-6-nitrobenzoic acid
CID 4063317
(2S)-3-(4-bromophenyl)sulfonyl-2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine
CID 1125781
2-[(2R)-2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]benzoic acid
CID 36687936
[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-(oxan-4-yl)methanone
CID 122329907
[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 122329915
6-bromo-8-nitro-2-oxochromene-3-carboxylic acid
CID 21236027
6,8-dibromo-3-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]chromen-2-one
CID 41316970
(2R)-2-(4-methoxy-3-nitrophenyl)-3-(3-methylphenyl)sulfonyl-1,3-thiazolidine
CID 1104663
[2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone
CID 3257752
[2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-(2,3,4-trifluorophenyl)methanone
CID 122330126
6,8-dibromo-N-(2,4-dinitrophenyl)-2-oxochromene-3-carboxamide
CID 21240116

Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-3-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one?
The IUPAC name of 6,8-dibromo-3-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one (CID 23847938) is 6,8-dibromo-3-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one.
What is the SMILES notation for 6,8-dibromo-3-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one?
The canonical SMILES for 6,8-dibromo-3-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one is COc1ccc(C2SCCN2C(=O)c2cc3cc(Br)cc(Br)c3oc2=O)cc1[N+](=O)[O-].
What is the InChIKey of 6,8-dibromo-3-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one?
The InChIKey is NPNKRKRKRPASTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Br2N2O6S/c1-29-16-3-2-10(8-15(16)24(27)28)19-23(4-5-31-19)18(25)13-7-11-6-12(21)9-14(22)17(11)30-20(13)26/h2-3,6-9,19H,4-5H2,1H3.
What are the key properties of 6,8-dibromo-3-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one?
6,8-dibromo-3-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one has a molecular weight of 570.22 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-3-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one is sourced from PubChem (CID 23847938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).