(5Z)-5-[[5-(1,3-benzoxazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione

C18H14N2O4S2 — CID 121395593

IUPAC(5Z)-5-[[5-(1,3-benzoxazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
SMILESCC(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4o3)o2)C1=O
InChIInChI=1S/C18H14N2O4S2/c1-10(2)20-16(21)14(25-18(20)22)9-11-7-8-15(23-11)26-17-19-12-5-3-4-6-13(12)24-17/h3-10H,1-2H3/b14-9-
InChIKeyCWYKAWUOEOBMHQ-ZROIWOOFSA-N
MW386.45 g/mol
LogP5.02
Rot. Bonds4

About (5Z)-5-[[5-(1,3-benzoxazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione

(5Z)-5-[[5-(1,3-benzoxazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (PubChem CID 121395593) has the molecular formula C18H14N2O4S2 and a molecular weight of 386.45 g/mol. Its IUPAC name is (5Z)-5-[[5-(1,3-benzoxazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[5-(1,3-benzoxazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
PubChem CID121395593
Molecular FormulaC18H14N2O4S2
Molecular Weight386.45 g/mol
Exact Mass386.04
IUPAC Name(5Z)-5-[[5-(1,3-benzoxazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
SMILESCC(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4o3)o2)C1=O
InChIInChI=1S/C18H14N2O4S2/c1-10(2)20-16(21)14(25-18(20)22)9-11-7-8-15(23-11)26-17-19-12-5-3-4-6-13(12)24-17/h3-10H,1-2H3/b14-9-
InChIKeyCWYKAWUOEOBMHQ-ZROIWOOFSA-N
XLogP5.02
TPSA76.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.45
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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-(1,3-benzoxazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[5-(1,3-benzoxazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (CID 121395593) is (5Z)-5-[[5-(1,3-benzoxazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[5-(1,3-benzoxazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[5-(1,3-benzoxazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is CC(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4o3)o2)C1=O.
What is the InChIKey of (5Z)-5-[[5-(1,3-benzoxazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
The InChIKey is CWYKAWUOEOBMHQ-ZROIWOOFSA-N. The full InChI is InChI=1S/C18H14N2O4S2/c1-10(2)20-16(21)14(25-18(20)22)9-11-7-8-15(23-11)26-17-19-12-5-3-4-6-13(12)24-17/h3-10H,1-2H3/b14-9-.
What are the key properties of (5Z)-5-[[5-(1,3-benzoxazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[5-(1,3-benzoxazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione has a molecular weight of 386.45 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-(1,3-benzoxazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 121395593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).