(5Z)-5-[[5-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione

C18H14N4O5S2 — CID 121395608

IUPAC(5Z)-5-[[5-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
SMILESCC(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccc([N+](=O)[O-])cc4[nH]3)o2)C1=O
InChIInChI=1S/C18H14N4O5S2/c1-9(2)21-16(23)14(28-18(21)24)8-11-4-6-15(27-11)29-17-19-12-5-3-10(22(25)26)7-13(12)20-17/h3-9H,1-2H3,(H,19,20)/b14-8-
InChIKeyMFZDOHADQMTDAT-ZSOIEALJSA-N
MW430.47 g/mol
LogP4.66
Rot. Bonds5

About (5Z)-5-[[5-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione

(5Z)-5-[[5-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (PubChem CID 121395608) has the molecular formula C18H14N4O5S2 and a molecular weight of 430.47 g/mol. Its IUPAC name is (5Z)-5-[[5-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[5-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
PubChem CID121395608
Molecular FormulaC18H14N4O5S2
Molecular Weight430.47 g/mol
Exact Mass430.04
IUPAC Name(5Z)-5-[[5-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
SMILESCC(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccc([N+](=O)[O-])cc4[nH]3)o2)C1=O
InChIInChI=1S/C18H14N4O5S2/c1-9(2)21-16(23)14(28-18(21)24)8-11-4-6-15(27-11)29-17-19-12-5-3-10(22(25)26)7-13(12)20-17/h3-9H,1-2H3,(H,19,20)/b14-8-
InChIKeyMFZDOHADQMTDAT-ZSOIEALJSA-N
XLogP4.66
TPSA122.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 54.66
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[5-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (CID 121395608) is (5Z)-5-[[5-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[5-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[5-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is CC(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccc([N+](=O)[O-])cc4[nH]3)o2)C1=O.
What is the InChIKey of (5Z)-5-[[5-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
The InChIKey is MFZDOHADQMTDAT-ZSOIEALJSA-N. The full InChI is InChI=1S/C18H14N4O5S2/c1-9(2)21-16(23)14(28-18(21)24)8-11-4-6-15(27-11)29-17-19-12-5-3-10(22(25)26)7-13(12)20-17/h3-9H,1-2H3,(H,19,20)/b14-8-.
What are the key properties of (5Z)-5-[[5-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[5-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione has a molecular weight of 430.47 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 121395608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).