(5Z)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione

C20H16N4O5S — CID 6081144

IUPAC(5Z)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCn1c(=O)n(C)c2cc(/C=C3\SC(=O)N(Cc4cccc([N+](=O)[O-])c4)C3=O)ccc21
InChIInChI=1S/C20H16N4O5S/c1-21-15-7-6-12(9-16(15)22(2)19(21)26)10-17-18(25)23(20(27)30-17)11-13-4-3-5-14(8-13)24(28)29/h3-10H,11H2,1-2H3/b17-10-
InChIKeySPKYECWPZRXKIG-YVLHZVERSA-N
MW424.44 g/mol
LogP3.02
Rot. Bonds4

About (5Z)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 6081144) has the molecular formula C20H16N4O5S and a molecular weight of 424.44 g/mol. Its IUPAC name is (5Z)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID6081144
Molecular FormulaC20H16N4O5S
Molecular Weight424.44 g/mol
Exact Mass424.08
IUPAC Name(5Z)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCn1c(=O)n(C)c2cc(/C=C3\SC(=O)N(Cc4cccc([N+](=O)[O-])c4)C3=O)ccc21
InChIInChI=1S/C20H16N4O5S/c1-21-15-7-6-12(9-16(15)22(2)19(21)26)10-17-18(25)23(20(27)30-17)11-13-4-3-5-14(8-13)24(28)29/h3-10H,11H2,1-2H3/b17-10-
InChIKeySPKYECWPZRXKIG-YVLHZVERSA-N
XLogP3.02
TPSA107.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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

(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1283924
(5Z)-5-[(4-chlorophenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 177382554
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 177382559
5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 4066563
3-[(3-nitrophenyl)methyl]-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 5214080
5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1317509
(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1499469
5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3922976
5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2914169
(5E)-3-[(3,4-dichlorophenyl)methyl]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 87838274
(5Z)-3-[(3-nitrophenyl)methyl]-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 132944617
methyl 2-[2-ethoxy-4-[[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 3822992

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 6081144) is (5Z)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is Cn1c(=O)n(C)c2cc(/C=C3\SC(=O)N(Cc4cccc([N+](=O)[O-])c4)C3=O)ccc21.
What is the InChIKey of (5Z)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is SPKYECWPZRXKIG-YVLHZVERSA-N. The full InChI is InChI=1S/C20H16N4O5S/c1-21-15-7-6-12(9-16(15)22(2)19(21)26)10-17-18(25)23(20(27)30-17)11-13-4-3-5-14(8-13)24(28)29/h3-10H,11H2,1-2H3/b17-10-.
What are the key properties of (5Z)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 424.44 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 6081144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).