5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazol-2-one

C20H12BrN3O5S — CID 137168006

IUPAC5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazol-2-one
SMILESO=C(Cn1c(O)c(C=C2C=Nc3ccc(Br)cc32)sc1=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H12BrN3O5S/c21-13-3-6-16-15(8-13)12(9-22-16)7-18-19(26)23(20(27)30-18)10-17(25)11-1-4-14(5-2-11)24(28)29/h1-9,26H,10H2
InChIKeyJAJNQEPFYZZBME-UHFFFAOYSA-N
MW486.30 g/mol
LogP4.43
Rot. Bonds5

About 5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazol-2-one

5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazol-2-one (PubChem CID 137168006) has the molecular formula C20H12BrN3O5S and a molecular weight of 486.30 g/mol. Its IUPAC name is 5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazol-2-one.

Molecular Properties

Compound Name5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazol-2-one
PubChem CID137168006
Molecular FormulaC20H12BrN3O5S
Molecular Weight486.30 g/mol
Exact Mass484.97
IUPAC Name5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazol-2-one
SMILESO=C(Cn1c(O)c(C=C2C=Nc3ccc(Br)cc32)sc1=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H12BrN3O5S/c21-13-3-6-16-15(8-13)12(9-22-16)7-18-19(26)23(20(27)30-18)10-17(25)11-1-4-14(5-2-11)24(28)29/h1-9,26H,10H2
InChIKeyJAJNQEPFYZZBME-UHFFFAOYSA-N
XLogP4.43
TPSA114.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.30
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetate
CID 137117277
5-[(5-bromoindol-3-ylidene)methyl]-3-[(2,4-dichlorophenyl)methyl]-4-hydroxy-1,3-thiazol-2-one
CID 137083607
4-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazol-2-one
CID 137068664
5-[(Z)-(5-bromoindol-3-ylidene)methyl]-3-[(2R)-butan-2-yl]-4-hydroxy-1,3-thiazol-2-one
CID 135572103
ethyl 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-oxo-1,3-thiazol-3-yl]acetate
CID 135440828
4-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-(4-nitrophenyl)butanamide
CID 135718225
(5E)-5-[(4-bromophenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 2331154
N-(3-chloro-4-methylphenyl)-2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-oxo-1,3-thiazol-3-yl]acetamide
CID 4168442
3-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid
CID 4974523
2-[5-(4-bromophenyl)tetrazol-1-yl]-1-(4-nitrophenyl)ethanone
CID 9421917
(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126229601
3-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-oxo-1,3-thiazol-3-yl]-N-(1-hydroxy-3-phenylpropan-2-yl)propanamide
CID 135678608

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazol-2-one?
The IUPAC name of 5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazol-2-one (CID 137168006) is 5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazol-2-one.
What is the SMILES notation for 5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazol-2-one?
The canonical SMILES for 5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazol-2-one is O=C(Cn1c(O)c(C=C2C=Nc3ccc(Br)cc32)sc1=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazol-2-one?
The InChIKey is JAJNQEPFYZZBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrN3O5S/c21-13-3-6-16-15(8-13)12(9-22-16)7-18-19(26)23(20(27)30-18)10-17(25)11-1-4-14(5-2-11)24(28)29/h1-9,26H,10H2.
What are the key properties of 5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazol-2-one?
5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazol-2-one has a molecular weight of 486.30 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazol-2-one is sourced from PubChem (CID 137168006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).