3'-(1-benzothiophen-3-yl)-2'-prop-2-enylspiro[1,3-dioxa-2λ4-thiacyclohept-5-ene-2,1'-5,6-dihydroimidazo[2,1-b][1,3]thiazole]-4,7-dione

C20H16N2O4S2 — CID 142654401

IUPAC3'-(1-benzothiophen-3-yl)-2'-prop-2-enylspiro[1,3-dioxa-2λ4-thiacyclohept-5-ene-2,1'-5,6-dihydroimidazo[2,1-b][1,3]thiazole]-4,7-dione
SMILESC=CCC1=C(c2csc3ccccc23)N2CCN=C2S12OC(=O)C=CC(=O)O2
InChIInChI=1S/C20H16N2O4S2/c1-2-5-16-19(14-12-27-15-7-4-3-6-13(14)15)22-11-10-21-20(22)28(16)25-17(23)8-9-18(24)26-28/h2-4,6-9,12H,1,5,10-11H2
InChIKeySWNFNIKUQZZUJH-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.12
Rot. Bonds3

About 3'-(1-benzothiophen-3-yl)-2'-prop-2-enylspiro[1,3-dioxa-2λ4-thiacyclohept-5-ene-2,1'-5,6-dihydroimidazo[2,1-b][1,3]thiazole]-4,7-dione

3'-(1-benzothiophen-3-yl)-2'-prop-2-enylspiro[1,3-dioxa-2λ4-thiacyclohept-5-ene-2,1'-5,6-dihydroimidazo[2,1-b][1,3]thiazole]-4,7-dione (PubChem CID 142654401) has the molecular formula C20H16N2O4S2 and a molecular weight of 412.49 g/mol. Its IUPAC name is 3'-(1-benzothiophen-3-yl)-2'-prop-2-enylspiro[1,3-dioxa-2λ4-thiacyclohept-5-ene-2,1'-5,6-dihydroimidazo[2,1-b][1,3]thiazole]-4,7-dione.

Molecular Properties

Compound Name3'-(1-benzothiophen-3-yl)-2'-prop-2-enylspiro[1,3-dioxa-2λ4-thiacyclohept-5-ene-2,1'-5,6-dihydroimidazo[2,1-b][1,3]thiazole]-4,7-dione
PubChem CID142654401
Molecular FormulaC20H16N2O4S2
Molecular Weight412.49 g/mol
Exact Mass412.06
IUPAC Name3'-(1-benzothiophen-3-yl)-2'-prop-2-enylspiro[1,3-dioxa-2λ4-thiacyclohept-5-ene-2,1'-5,6-dihydroimidazo[2,1-b][1,3]thiazole]-4,7-dione
SMILESC=CCC1=C(c2csc3ccccc23)N2CCN=C2S12OC(=O)C=CC(=O)O2
InChIInChI=1S/C20H16N2O4S2/c1-2-5-16-19(14-12-27-15-7-4-3-6-13(14)15)22-11-10-21-20(22)28(16)25-17(23)8-9-18(24)26-28/h2-4,6-9,12H,1,5,10-11H2
InChIKeySWNFNIKUQZZUJH-UHFFFAOYSA-N
XLogP4.12
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3'-(1-benzothiophen-3-yl)-2'-prop-2-enylspiro[1,3-dioxa-2λ4-thiacyclohept-5-ene-2,1'-5,6-dihydroimidazo[2,1-b][1,3]thiazole]-4,7-dione?
The IUPAC name of 3'-(1-benzothiophen-3-yl)-2'-prop-2-enylspiro[1,3-dioxa-2λ4-thiacyclohept-5-ene-2,1'-5,6-dihydroimidazo[2,1-b][1,3]thiazole]-4,7-dione (CID 142654401) is 3'-(1-benzothiophen-3-yl)-2'-prop-2-enylspiro[1,3-dioxa-2λ4-thiacyclohept-5-ene-2,1'-5,6-dihydroimidazo[2,1-b][1,3]thiazole]-4,7-dione.
What is the SMILES notation for 3'-(1-benzothiophen-3-yl)-2'-prop-2-enylspiro[1,3-dioxa-2λ4-thiacyclohept-5-ene-2,1'-5,6-dihydroimidazo[2,1-b][1,3]thiazole]-4,7-dione?
The canonical SMILES for 3'-(1-benzothiophen-3-yl)-2'-prop-2-enylspiro[1,3-dioxa-2λ4-thiacyclohept-5-ene-2,1'-5,6-dihydroimidazo[2,1-b][1,3]thiazole]-4,7-dione is C=CCC1=C(c2csc3ccccc23)N2CCN=C2S12OC(=O)C=CC(=O)O2.
What is the InChIKey of 3'-(1-benzothiophen-3-yl)-2'-prop-2-enylspiro[1,3-dioxa-2λ4-thiacyclohept-5-ene-2,1'-5,6-dihydroimidazo[2,1-b][1,3]thiazole]-4,7-dione?
The InChIKey is SWNFNIKUQZZUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4S2/c1-2-5-16-19(14-12-27-15-7-4-3-6-13(14)15)22-11-10-21-20(22)28(16)25-17(23)8-9-18(24)26-28/h2-4,6-9,12H,1,5,10-11H2.
What are the key properties of 3'-(1-benzothiophen-3-yl)-2'-prop-2-enylspiro[1,3-dioxa-2λ4-thiacyclohept-5-ene-2,1'-5,6-dihydroimidazo[2,1-b][1,3]thiazole]-4,7-dione?
3'-(1-benzothiophen-3-yl)-2'-prop-2-enylspiro[1,3-dioxa-2λ4-thiacyclohept-5-ene-2,1'-5,6-dihydroimidazo[2,1-b][1,3]thiazole]-4,7-dione has a molecular weight of 412.49 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-(1-benzothiophen-3-yl)-2'-prop-2-enylspiro[1,3-dioxa-2λ4-thiacyclohept-5-ene-2,1'-5,6-dihydroimidazo[2,1-b][1,3]thiazole]-4,7-dione is sourced from PubChem (CID 142654401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).