5-[7-[(3,5-dimethyl-1H-pyrazol-4-yl)methoxy]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C18H17FN4O5S — CID 155484963

IUPAC5-[7-[(3,5-dimethyl-1H-pyrazol-4-yl)methoxy]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCc1n[nH]c(C)c1COc1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2c1
InChIInChI=1S/C18H17FN4O5S/c1-9-14(10(2)21-20-9)8-28-12-4-3-11-5-15(24)18(17(19)13(11)6-12)23-7-16(25)22-29(23,26)27/h3-6,24H,7-8H2,1-2H3,(H,20,21)(H,22,25)
InChIKeyKWCDNGIJYITFAC-UHFFFAOYSA-N
MW420.42 g/mol
LogP1.78
Rot. Bonds4

About 5-[7-[(3,5-dimethyl-1H-pyrazol-4-yl)methoxy]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[7-[(3,5-dimethyl-1H-pyrazol-4-yl)methoxy]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 155484963) has the molecular formula C18H17FN4O5S and a molecular weight of 420.42 g/mol. Its IUPAC name is 5-[7-[(3,5-dimethyl-1H-pyrazol-4-yl)methoxy]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[7-[(3,5-dimethyl-1H-pyrazol-4-yl)methoxy]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID155484963
Molecular FormulaC18H17FN4O5S
Molecular Weight420.42 g/mol
Exact Mass420.09
IUPAC Name5-[7-[(3,5-dimethyl-1H-pyrazol-4-yl)methoxy]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCc1n[nH]c(C)c1COc1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2c1
InChIInChI=1S/C18H17FN4O5S/c1-9-14(10(2)21-20-9)8-28-12-4-3-11-5-15(24)18(17(19)13(11)6-12)23-7-16(25)22-29(23,26)27/h3-6,24H,7-8H2,1-2H3,(H,20,21)(H,22,25)
InChIKeyKWCDNGIJYITFAC-UHFFFAOYSA-N
XLogP1.78
TPSA124.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[7-[(3,5-dimethyl-1H-pyrazol-4-yl)methoxy]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[7-[(3,5-dimethyl-1H-pyrazol-4-yl)methoxy]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 155484963) is 5-[7-[(3,5-dimethyl-1H-pyrazol-4-yl)methoxy]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[7-[(3,5-dimethyl-1H-pyrazol-4-yl)methoxy]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[7-[(3,5-dimethyl-1H-pyrazol-4-yl)methoxy]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is Cc1n[nH]c(C)c1COc1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2c1.
What is the InChIKey of 5-[7-[(3,5-dimethyl-1H-pyrazol-4-yl)methoxy]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is KWCDNGIJYITFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O5S/c1-9-14(10(2)21-20-9)8-28-12-4-3-11-5-15(24)18(17(19)13(11)6-12)23-7-16(25)22-29(23,26)27/h3-6,24H,7-8H2,1-2H3,(H,20,21)(H,22,25).
What are the key properties of 5-[7-[(3,5-dimethyl-1H-pyrazol-4-yl)methoxy]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[7-[(3,5-dimethyl-1H-pyrazol-4-yl)methoxy]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 420.42 g/mol, XLogP of 1.78, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[(3,5-dimethyl-1H-pyrazol-4-yl)methoxy]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 155484963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).