5-[7-(cyclopropylmethylamino)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C16H16FN3O4S — CID 155103340

IUPAC5-[7-(cyclopropylmethylamino)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3ccc(NCC4CC4)cc3c2F)S(=O)(=O)N1
InChIInChI=1S/C16H16FN3O4S/c17-15-12-6-11(18-7-9-1-2-9)4-3-10(12)5-13(21)16(15)20-8-14(22)19-25(20,23)24/h3-6,9,18,21H,1-2,7-8H2,(H,19,22)
InChIKeyOVVNHIFLGPWASE-UHFFFAOYSA-N
MW365.39 g/mol
LogP1.69
Rot. Bonds4

About 5-[7-(cyclopropylmethylamino)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[7-(cyclopropylmethylamino)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 155103340) has the molecular formula C16H16FN3O4S and a molecular weight of 365.39 g/mol. Its IUPAC name is 5-[7-(cyclopropylmethylamino)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[7-(cyclopropylmethylamino)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID155103340
Molecular FormulaC16H16FN3O4S
Molecular Weight365.39 g/mol
Exact Mass365.08
IUPAC Name5-[7-(cyclopropylmethylamino)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3ccc(NCC4CC4)cc3c2F)S(=O)(=O)N1
InChIInChI=1S/C16H16FN3O4S/c17-15-12-6-11(18-7-9-1-2-9)4-3-10(12)5-13(21)16(15)20-8-14(22)19-25(20,23)24/h3-6,9,18,21H,1-2,7-8H2,(H,19,22)
InChIKeyOVVNHIFLGPWASE-UHFFFAOYSA-N
XLogP1.69
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[7-(cyclopropylmethylamino)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[7-(cyclopropylmethylamino)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 155103340) is 5-[7-(cyclopropylmethylamino)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[7-(cyclopropylmethylamino)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[7-(cyclopropylmethylamino)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)cc3ccc(NCC4CC4)cc3c2F)S(=O)(=O)N1.
What is the InChIKey of 5-[7-(cyclopropylmethylamino)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is OVVNHIFLGPWASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O4S/c17-15-12-6-11(18-7-9-1-2-9)4-3-10(12)5-13(21)16(15)20-8-14(22)19-25(20,23)24/h3-6,9,18,21H,1-2,7-8H2,(H,19,22).
What are the key properties of 5-[7-(cyclopropylmethylamino)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[7-(cyclopropylmethylamino)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 365.39 g/mol, XLogP of 1.69, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(cyclopropylmethylamino)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 155103340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).