(5Z)-5-[[5-[1-(3-aminopropyl)benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;hydrochloride

C21H23ClN4O3S2 — CID 155537793

IUPAC(5Z)-5-[[5-[1-(3-aminopropyl)benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;hydrochloride
SMILESCC(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4n3CCCN)o2)C1=O.Cl
InChIInChI=1S/C21H22N4O3S2.ClH/c1-13(2)25-19(26)17(29-21(25)27)12-14-8-9-18(28-14)30-20-23-15-6-3-4-7-16(15)24(20)11-5-10-22;/h3-4,6-9,12-13H,5,10-11,22H2,1-2H3;1H/b17-12-;
InChIKeyHYNZUQSDSSDOBD-HBPAQXCTSA-N
MW479.03 g/mol
LogP5.00
Rot. Bonds7

About (5Z)-5-[[5-[1-(3-aminopropyl)benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;hydrochloride

(5Z)-5-[[5-[1-(3-aminopropyl)benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;hydrochloride (PubChem CID 155537793) has the molecular formula C21H23ClN4O3S2 and a molecular weight of 479.03 g/mol. Its IUPAC name is (5Z)-5-[[5-[1-(3-aminopropyl)benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;hydrochloride.

Molecular Properties

Compound Name(5Z)-5-[[5-[1-(3-aminopropyl)benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;hydrochloride
PubChem CID155537793
Molecular FormulaC21H23ClN4O3S2
Molecular Weight479.03 g/mol
Exact Mass478.09
IUPAC Name(5Z)-5-[[5-[1-(3-aminopropyl)benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;hydrochloride
SMILESCC(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4n3CCCN)o2)C1=O.Cl
InChIInChI=1S/C21H22N4O3S2.ClH/c1-13(2)25-19(26)17(29-21(25)27)12-14-8-9-18(28-14)30-20-23-15-6-3-4-7-16(15)24(20)11-5-10-22;/h3-4,6-9,12-13H,5,10-11,22H2,1-2H3;1H/b17-12-;
InChIKeyHYNZUQSDSSDOBD-HBPAQXCTSA-N
XLogP5.00
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.03
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-aminopropyl)benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;hydrochloride?
The IUPAC name of (5Z)-5-[[5-[1-(3-aminopropyl)benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;hydrochloride (CID 155537793) is (5Z)-5-[[5-[1-(3-aminopropyl)benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;hydrochloride.
What is the SMILES notation for (5Z)-5-[[5-[1-(3-aminopropyl)benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;hydrochloride?
The canonical SMILES for (5Z)-5-[[5-[1-(3-aminopropyl)benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;hydrochloride is CC(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4n3CCCN)o2)C1=O.Cl.
What is the InChIKey of (5Z)-5-[[5-[1-(3-aminopropyl)benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;hydrochloride?
The InChIKey is HYNZUQSDSSDOBD-HBPAQXCTSA-N. The full InChI is InChI=1S/C21H22N4O3S2.ClH/c1-13(2)25-19(26)17(29-21(25)27)12-14-8-9-18(28-14)30-20-23-15-6-3-4-7-16(15)24(20)11-5-10-22;/h3-4,6-9,12-13H,5,10-11,22H2,1-2H3;1H/b17-12-;.
What are the key properties of (5Z)-5-[[5-[1-(3-aminopropyl)benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;hydrochloride?
(5Z)-5-[[5-[1-(3-aminopropyl)benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;hydrochloride has a molecular weight of 479.03 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-[1-(3-aminopropyl)benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;hydrochloride is sourced from PubChem (CID 155537793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).