5-[4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[2-(1,3-thiazol-5-yl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C28H30N6O8S4 — CID 159903987

IUPAC5-[4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[2-(1,3-thiazol-5-yl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCc1nc(C)c(CCc2ccc(N3CC(=O)NS3(=O)=O)c(O)c2)s1.O=C1CN(c2ccc(CCc3cncs3)cc2O)S(=O)(=O)N1
InChIInChI=1S/C15H17N3O4S2.C13H13N3O4S2/c1-9-14(23-10(2)16-9)6-4-11-3-5-12(13(19)7-11)18-8-15(20)17-24(18,21)22;17-12-5-9(1-3-10-6-14-8-21-10)2-4-11(12)16-7-13(18)15-22(16,19)20/h3,5,7,19H,4,6,8H2,1-2H3,(H,17,20);2,4-6,8,17H,1,3,7H2,(H,15,18)
InChIKeyNWIBVXFMJCBULK-UHFFFAOYSA-N
MW706.85 g/mol
LogP2.25
Rot. Bonds8

About 5-[4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[2-(1,3-thiazol-5-yl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[2-(1,3-thiazol-5-yl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 159903987) has the molecular formula C28H30N6O8S4 and a molecular weight of 706.85 g/mol. Its IUPAC name is 5-[4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[2-(1,3-thiazol-5-yl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[2-(1,3-thiazol-5-yl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID159903987
Molecular FormulaC28H30N6O8S4
Molecular Weight706.85 g/mol
Exact Mass706.10
IUPAC Name5-[4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[2-(1,3-thiazol-5-yl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCc1nc(C)c(CCc2ccc(N3CC(=O)NS3(=O)=O)c(O)c2)s1.O=C1CN(c2ccc(CCc3cncs3)cc2O)S(=O)(=O)N1
InChIInChI=1S/C15H17N3O4S2.C13H13N3O4S2/c1-9-14(23-10(2)16-9)6-4-11-3-5-12(13(19)7-11)18-8-15(20)17-24(18,21)22;17-12-5-9(1-3-10-6-14-8-21-10)2-4-11(12)16-7-13(18)15-22(16,19)20/h3,5,7,19H,4,6,8H2,1-2H3,(H,17,20);2,4-6,8,17H,1,3,7H2,(H,15,18)
InChIKeyNWIBVXFMJCBULK-UHFFFAOYSA-N
XLogP2.25
TPSA199.20 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.85
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 5-[4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[2-(1,3-thiazol-5-yl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[2-(1,3-thiazol-5-yl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[2-(1,3-thiazol-5-yl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 159903987) is 5-[4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[2-(1,3-thiazol-5-yl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[2-(1,3-thiazol-5-yl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[2-(1,3-thiazol-5-yl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is Cc1nc(C)c(CCc2ccc(N3CC(=O)NS3(=O)=O)c(O)c2)s1.O=C1CN(c2ccc(CCc3cncs3)cc2O)S(=O)(=O)N1.
What is the InChIKey of 5-[4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[2-(1,3-thiazol-5-yl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is NWIBVXFMJCBULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S2.C13H13N3O4S2/c1-9-14(23-10(2)16-9)6-4-11-3-5-12(13(19)7-11)18-8-15(20)17-24(18,21)22;17-12-5-9(1-3-10-6-14-8-21-10)2-4-11(12)16-7-13(18)15-22(16,19)20/h3,5,7,19H,4,6,8H2,1-2H3,(H,17,20);2,4-6,8,17H,1,3,7H2,(H,15,18).
What are the key properties of 5-[4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[2-(1,3-thiazol-5-yl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[2-(1,3-thiazol-5-yl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 706.85 g/mol, XLogP of 2.25, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[2-(1,3-thiazol-5-yl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 159903987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).