5-[3-(cyclopentylamino)-1-cyclopropyl-5-fluoro-7-hydroxy-2-oxoquinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C19H21FN4O5S — CID 165122506

IUPAC5-[3-(cyclopentylamino)-1-cyclopropyl-5-fluoro-7-hydroxy-2-oxoquinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3c(cc(NC4CCCC4)c(=O)n3C3CC3)c2F)S(=O)(=O)N1
InChIInChI=1S/C19H21FN4O5S/c20-17-12-7-13(21-10-3-1-2-4-10)19(27)24(11-5-6-11)14(12)8-15(25)18(17)23-9-16(26)22-30(23,28)29/h7-8,10-11,21,25H,1-6,9H2,(H,22,26)
InChIKeyHTIMEAFXSXQUCL-UHFFFAOYSA-N
MW436.47 g/mol
LogP1.72
Rot. Bonds4

About 5-[3-(cyclopentylamino)-1-cyclopropyl-5-fluoro-7-hydroxy-2-oxoquinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[3-(cyclopentylamino)-1-cyclopropyl-5-fluoro-7-hydroxy-2-oxoquinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 165122506) has the molecular formula C19H21FN4O5S and a molecular weight of 436.47 g/mol. Its IUPAC name is 5-[3-(cyclopentylamino)-1-cyclopropyl-5-fluoro-7-hydroxy-2-oxoquinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[3-(cyclopentylamino)-1-cyclopropyl-5-fluoro-7-hydroxy-2-oxoquinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID165122506
Molecular FormulaC19H21FN4O5S
Molecular Weight436.47 g/mol
Exact Mass436.12
IUPAC Name5-[3-(cyclopentylamino)-1-cyclopropyl-5-fluoro-7-hydroxy-2-oxoquinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3c(cc(NC4CCCC4)c(=O)n3C3CC3)c2F)S(=O)(=O)N1
InChIInChI=1S/C19H21FN4O5S/c20-17-12-7-13(21-10-3-1-2-4-10)19(27)24(11-5-6-11)14(12)8-15(25)18(17)23-9-16(26)22-30(23,28)29/h7-8,10-11,21,25H,1-6,9H2,(H,22,26)
InChIKeyHTIMEAFXSXQUCL-UHFFFAOYSA-N
XLogP1.72
TPSA120.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-[5-fluoro-7-hydroxy-1-methyl-2-oxo-3-(propan-2-ylamino)quinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 165122565
5-[3-[(cyclohexylamino)methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169119988
5-[3-[(2,2-difluorocyclopropyl)amino]-5-fluoro-7-hydroxycinnolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 171087932
5-[3-(1-cyclopentylimidazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168900729
5-[(7S)-7-(ethylamino)-4-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 176509520
5-[3-(1-cyclopropylpiperidin-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168900622
5-[8-fluoro-6-hydroxy-2-(oxetan-3-ylamino)quinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 171087983
5-[(7S)-7-amino-4-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 176509508
5-[(7R)-7-amino-4-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 176509509
5-[3-(azetidin-3-yloxy)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 176856410
[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]carbamic acid
CID 156508089
5-[1-fluoro-3-hydroxy-7-(2-hydroxypropoxy)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155485028

Frequently Asked Questions

What is the IUPAC name of 5-[3-(cyclopentylamino)-1-cyclopropyl-5-fluoro-7-hydroxy-2-oxoquinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[3-(cyclopentylamino)-1-cyclopropyl-5-fluoro-7-hydroxy-2-oxoquinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 165122506) is 5-[3-(cyclopentylamino)-1-cyclopropyl-5-fluoro-7-hydroxy-2-oxoquinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[3-(cyclopentylamino)-1-cyclopropyl-5-fluoro-7-hydroxy-2-oxoquinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[3-(cyclopentylamino)-1-cyclopropyl-5-fluoro-7-hydroxy-2-oxoquinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)cc3c(cc(NC4CCCC4)c(=O)n3C3CC3)c2F)S(=O)(=O)N1.
What is the InChIKey of 5-[3-(cyclopentylamino)-1-cyclopropyl-5-fluoro-7-hydroxy-2-oxoquinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is HTIMEAFXSXQUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O5S/c20-17-12-7-13(21-10-3-1-2-4-10)19(27)24(11-5-6-11)14(12)8-15(25)18(17)23-9-16(26)22-30(23,28)29/h7-8,10-11,21,25H,1-6,9H2,(H,22,26).
What are the key properties of 5-[3-(cyclopentylamino)-1-cyclopropyl-5-fluoro-7-hydroxy-2-oxoquinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[3-(cyclopentylamino)-1-cyclopropyl-5-fluoro-7-hydroxy-2-oxoquinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 436.47 g/mol, XLogP of 1.72, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(cyclopentylamino)-1-cyclopropyl-5-fluoro-7-hydroxy-2-oxoquinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 165122506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).