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

C18H13Cl2N3O3S2 — CID 121395554

IUPAC(5Z)-5-[[5-[(5,6-dichloro-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(Sc3nc4cc(Cl)c(Cl)cc4[nH]3)o2)C1=O
InChIInChI=1S/C18H13Cl2N3O3S2/c1-8(2)23-16(24)14(27-18(23)25)5-9-3-4-15(26-9)28-17-21-12-6-10(19)11(20)7-13(12)22-17/h3-8H,1-2H3,(H,21,22)/b14-5-
InChIKeyINTIUWQHQFYTJP-RZNTYIFUSA-N
MW454.36 g/mol
LogP6.06
Rot. Bonds4

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

(5Z)-5-[[5-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (PubChem CID 121395554) has the molecular formula C18H13Cl2N3O3S2 and a molecular weight of 454.36 g/mol. Its IUPAC name is (5Z)-5-[[5-[(5,6-dichloro-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-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
PubChem CID121395554
Molecular FormulaC18H13Cl2N3O3S2
Molecular Weight454.36 g/mol
Exact Mass452.98
IUPAC Name(5Z)-5-[[5-[(5,6-dichloro-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(Sc3nc4cc(Cl)c(Cl)cc4[nH]3)o2)C1=O
InChIInChI=1S/C18H13Cl2N3O3S2/c1-8(2)23-16(24)14(27-18(23)25)5-9-3-4-15(26-9)28-17-21-12-6-10(19)11(20)7-13(12)22-17/h3-8H,1-2H3,(H,21,22)/b14-5-
InChIKeyINTIUWQHQFYTJP-RZNTYIFUSA-N
XLogP6.06
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.36
LogP ≤ 56.06
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'}

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-[(5,6-dichloro-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-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (CID 121395554) is (5Z)-5-[[5-[(5,6-dichloro-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-[(5,6-dichloro-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-[(5,6-dichloro-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(Sc3nc4cc(Cl)c(Cl)cc4[nH]3)o2)C1=O.
What is the InChIKey of (5Z)-5-[[5-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
The InChIKey is INTIUWQHQFYTJP-RZNTYIFUSA-N. The full InChI is InChI=1S/C18H13Cl2N3O3S2/c1-8(2)23-16(24)14(27-18(23)25)5-9-3-4-15(26-9)28-17-21-12-6-10(19)11(20)7-13(12)22-17/h3-8H,1-2H3,(H,21,22)/b14-5-.
What are the key properties of (5Z)-5-[[5-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[5-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione has a molecular weight of 454.36 g/mol, XLogP of 6.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 121395554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).