3-[(3-bromophenyl)methyl]-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-1,3-thiazolidine-2,4-dione

C19H15BrN2O5S2 — CID 4099030

IUPAC3-[(3-bromophenyl)methyl]-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(=Cc2ccc(SCCO)c([N+](=O)[O-])c2)C(=O)N1Cc1cccc(Br)c1
InChIInChI=1S/C19H15BrN2O5S2/c20-14-3-1-2-13(8-14)11-21-18(24)17(29-19(21)25)10-12-4-5-16(28-7-6-23)15(9-12)22(26)27/h1-5,8-10,23H,6-7,11H2
InChIKeyAZMZULBDQOUCQG-UHFFFAOYSA-N
MW495.38 g/mol
LogP4.68
Rot. Bonds7

About 3-[(3-bromophenyl)methyl]-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-1,3-thiazolidine-2,4-dione

3-[(3-bromophenyl)methyl]-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 4099030) has the molecular formula C19H15BrN2O5S2 and a molecular weight of 495.38 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methyl]-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(3-bromophenyl)methyl]-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID4099030
Molecular FormulaC19H15BrN2O5S2
Molecular Weight495.38 g/mol
Exact Mass493.96
IUPAC Name3-[(3-bromophenyl)methyl]-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(=Cc2ccc(SCCO)c([N+](=O)[O-])c2)C(=O)N1Cc1cccc(Br)c1
InChIInChI=1S/C19H15BrN2O5S2/c20-14-3-1-2-13(8-14)11-21-18(24)17(29-19(21)25)10-12-4-5-16(28-7-6-23)15(9-12)22(26)27/h1-5,8-10,23H,6-7,11H2
InChIKeyAZMZULBDQOUCQG-UHFFFAOYSA-N
XLogP4.68
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.38
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5Z)-3-[(3-bromophenyl)methyl]-5-[(4-chloro-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126175274
ethyl 2-[(5E)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 6011626
(5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126362778
2-methylpropyl 2-[(5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 6534264
(5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 46742277
N-(4-chlorophenyl)-2-[(5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 39378647
5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 4066563
(5Z)-3-[(3-bromophenyl)methyl]-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126209799
(5E)-3-[(3-bromophenyl)methyl]-5-[(3-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126158947
N-(4-ethoxyphenyl)-2-[(5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 39378682
N-[4-[(Z)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide
CID 126182477
(5E)-3-[(3-bromophenyl)methyl]-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126180532

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methyl]-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[(3-bromophenyl)methyl]-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 4099030) is 3-[(3-bromophenyl)methyl]-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[(3-bromophenyl)methyl]-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[(3-bromophenyl)methyl]-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1SC(=Cc2ccc(SCCO)c([N+](=O)[O-])c2)C(=O)N1Cc1cccc(Br)c1.
What is the InChIKey of 3-[(3-bromophenyl)methyl]-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is AZMZULBDQOUCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O5S2/c20-14-3-1-2-13(8-14)11-21-18(24)17(29-19(21)25)10-12-4-5-16(28-7-6-23)15(9-12)22(26)27/h1-5,8-10,23H,6-7,11H2.
What are the key properties of 3-[(3-bromophenyl)methyl]-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-1,3-thiazolidine-2,4-dione?
3-[(3-bromophenyl)methyl]-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 495.38 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methyl]-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 4099030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).