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

C18H14ClN3O3S2 — CID 121395620

IUPAC(5Z)-5-[[5-[(6-chloro-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(Cl)cc4[nH]3)o2)C1=O
InChIInChI=1S/C18H14ClN3O3S2/c1-9(2)22-16(23)14(26-18(22)24)8-11-4-6-15(25-11)27-17-20-12-5-3-10(19)7-13(12)21-17/h3-9H,1-2H3,(H,20,21)/b14-8-
InChIKeyXKHUSAIIFKRTLV-ZSOIEALJSA-N
MW419.92 g/mol
LogP5.41
Rot. Bonds4

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

(5Z)-5-[[5-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (PubChem CID 121395620) has the molecular formula C18H14ClN3O3S2 and a molecular weight of 419.92 g/mol. Its IUPAC name is (5Z)-5-[[5-[(6-chloro-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-chloro-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
PubChem CID121395620
Molecular FormulaC18H14ClN3O3S2
Molecular Weight419.92 g/mol
Exact Mass419.02
IUPAC Name(5Z)-5-[[5-[(6-chloro-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(Cl)cc4[nH]3)o2)C1=O
InChIInChI=1S/C18H14ClN3O3S2/c1-9(2)22-16(23)14(26-18(22)24)8-11-4-6-15(25-11)27-17-20-12-5-3-10(19)7-13(12)21-17/h3-9H,1-2H3,(H,20,21)/b14-8-
InChIKeyXKHUSAIIFKRTLV-ZSOIEALJSA-N
XLogP5.41
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.92
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(6-chloro-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-chloro-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (CID 121395620) is (5Z)-5-[[5-[(6-chloro-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-chloro-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-chloro-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(Cl)cc4[nH]3)o2)C1=O.
What is the InChIKey of (5Z)-5-[[5-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
The InChIKey is XKHUSAIIFKRTLV-ZSOIEALJSA-N. The full InChI is InChI=1S/C18H14ClN3O3S2/c1-9(2)22-16(23)14(26-18(22)24)8-11-4-6-15(25-11)27-17-20-12-5-3-10(19)7-13(12)21-17/h3-9H,1-2H3,(H,20,21)/b14-8-.
What are the key properties of (5Z)-5-[[5-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[5-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione has a molecular weight of 419.92 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 121395620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).