(5Z)-5-ethylidene-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-oxazolidine-2,4-dione;hydrochloride

C16H18ClN3O3S — CID 70202595

IUPAC(5Z)-5-ethylidene-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-oxazolidine-2,4-dione;hydrochloride
SMILESC/C=C1\OC(=O)N(CCCCSc2cccc3nccn23)C1=O.Cl
InChIInChI=1S/C16H17N3O3S.ClH/c1-2-12-15(20)19(16(21)22-12)9-3-4-11-23-14-7-5-6-13-17-8-10-18(13)14;/h2,5-8,10H,3-4,9,11H2,1H3;1H/b12-2-;
InChIKeyWNWUBNWJTXVHOQ-QPBZENRTSA-N
MW367.86 g/mol
LogP3.51
Rot. Bonds6

About (5Z)-5-ethylidene-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-oxazolidine-2,4-dione;hydrochloride

(5Z)-5-ethylidene-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-oxazolidine-2,4-dione;hydrochloride (PubChem CID 70202595) has the molecular formula C16H18ClN3O3S and a molecular weight of 367.86 g/mol. Its IUPAC name is (5Z)-5-ethylidene-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-oxazolidine-2,4-dione;hydrochloride.

Molecular Properties

Compound Name(5Z)-5-ethylidene-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-oxazolidine-2,4-dione;hydrochloride
PubChem CID70202595
Molecular FormulaC16H18ClN3O3S
Molecular Weight367.86 g/mol
Exact Mass367.08
IUPAC Name(5Z)-5-ethylidene-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-oxazolidine-2,4-dione;hydrochloride
SMILESC/C=C1\OC(=O)N(CCCCSc2cccc3nccn23)C1=O.Cl
InChIInChI=1S/C16H17N3O3S.ClH/c1-2-12-15(20)19(16(21)22-12)9-3-4-11-23-14-7-5-6-13-17-8-10-18(13)14;/h2,5-8,10H,3-4,9,11H2,1H3;1H/b12-2-;
InChIKeyWNWUBNWJTXVHOQ-QPBZENRTSA-N
XLogP3.51
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.86
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-ethylidene-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-oxazolidine-2,4-dione;hydrochloride?
The IUPAC name of (5Z)-5-ethylidene-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-oxazolidine-2,4-dione;hydrochloride (CID 70202595) is (5Z)-5-ethylidene-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-oxazolidine-2,4-dione;hydrochloride.
What is the SMILES notation for (5Z)-5-ethylidene-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-oxazolidine-2,4-dione;hydrochloride?
The canonical SMILES for (5Z)-5-ethylidene-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-oxazolidine-2,4-dione;hydrochloride is C/C=C1\OC(=O)N(CCCCSc2cccc3nccn23)C1=O.Cl.
What is the InChIKey of (5Z)-5-ethylidene-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-oxazolidine-2,4-dione;hydrochloride?
The InChIKey is WNWUBNWJTXVHOQ-QPBZENRTSA-N. The full InChI is InChI=1S/C16H17N3O3S.ClH/c1-2-12-15(20)19(16(21)22-12)9-3-4-11-23-14-7-5-6-13-17-8-10-18(13)14;/h2,5-8,10H,3-4,9,11H2,1H3;1H/b12-2-;.
What are the key properties of (5Z)-5-ethylidene-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-oxazolidine-2,4-dione;hydrochloride?
(5Z)-5-ethylidene-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-oxazolidine-2,4-dione;hydrochloride has a molecular weight of 367.86 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-ethylidene-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-oxazolidine-2,4-dione;hydrochloride is sourced from PubChem (CID 70202595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).