5-[6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2-methylpent-4-enoic acid

C18H18N2O6S — CID 66750481

IUPAC5-[6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2-methylpent-4-enoic acid
SMILESCC(CC=Cc1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)cc2c1)C(=O)O
InChIInChI=1S/C18H18N2O6S/c1-11(18(23)24)3-2-4-12-5-6-13-9-16(21)15(8-14(13)7-12)20-10-17(22)19-27(20,25)26/h2,4-9,11,21H,3,10H2,1H3,(H,19,22)(H,23,24)
InChIKeyDUYKKYKQECXTBK-UHFFFAOYSA-N
MW390.42 g/mol
LogP1.85
Rot. Bonds5

About 5-[6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2-methylpent-4-enoic acid

5-[6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2-methylpent-4-enoic acid (PubChem CID 66750481) has the molecular formula C18H18N2O6S and a molecular weight of 390.42 g/mol. Its IUPAC name is 5-[6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2-methylpent-4-enoic acid.

Molecular Properties

Compound Name5-[6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2-methylpent-4-enoic acid
PubChem CID66750481
Molecular FormulaC18H18N2O6S
Molecular Weight390.42 g/mol
Exact Mass390.09
IUPAC Name5-[6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2-methylpent-4-enoic acid
SMILESCC(CC=Cc1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)cc2c1)C(=O)O
InChIInChI=1S/C18H18N2O6S/c1-11(18(23)24)3-2-4-12-5-6-13-9-16(21)15(8-14(13)7-12)20-10-17(22)19-27(20,25)26/h2,4-9,11,21H,3,10H2,1H3,(H,19,22)(H,23,24)
InChIKeyDUYKKYKQECXTBK-UHFFFAOYSA-N
XLogP1.85
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2-methylpent-4-enoic acid?
The IUPAC name of 5-[6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2-methylpent-4-enoic acid (CID 66750481) is 5-[6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2-methylpent-4-enoic acid.
What is the SMILES notation for 5-[6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2-methylpent-4-enoic acid?
The canonical SMILES for 5-[6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2-methylpent-4-enoic acid is CC(CC=Cc1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)cc2c1)C(=O)O.
What is the InChIKey of 5-[6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2-methylpent-4-enoic acid?
The InChIKey is DUYKKYKQECXTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6S/c1-11(18(23)24)3-2-4-12-5-6-13-9-16(21)15(8-14(13)7-12)20-10-17(22)19-27(20,25)26/h2,4-9,11,21H,3,10H2,1H3,(H,19,22)(H,23,24).
What are the key properties of 5-[6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2-methylpent-4-enoic acid?
5-[6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2-methylpent-4-enoic acid has a molecular weight of 390.42 g/mol, XLogP of 1.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2-methylpent-4-enoic acid is sourced from PubChem (CID 66750481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).