5-[5-fluoro-7-hydroxy-3-[(3-phenylcyclobutyl)methylamino]-3,4-dihydro-2H-thiochromen-6-yl]-1-oxo-1,2,5-thiadiazolidin-3-one

C22H24FN3O3S2 — CID 168884273

IUPAC5-[5-fluoro-7-hydroxy-3-[(3-phenylcyclobutyl)methylamino]-3,4-dihydro-2H-thiochromen-6-yl]-1-oxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3c(c2F)CC(NCC2CC(c4ccccc4)C2)CS3)S(=O)N1
InChIInChI=1S/C22H24FN3O3S2/c23-21-17-8-16(24-10-13-6-15(7-13)14-4-2-1-3-5-14)12-30-19(17)9-18(27)22(21)26-11-20(28)25-31(26)29/h1-5,9,13,15-16,24,27H,6-8,10-12H2,(H,25,28)
InChIKeyHXBJRQPWJMWQCL-UHFFFAOYSA-N
MW461.58 g/mol
LogP2.85
Rot. Bonds5

About 5-[5-fluoro-7-hydroxy-3-[(3-phenylcyclobutyl)methylamino]-3,4-dihydro-2H-thiochromen-6-yl]-1-oxo-1,2,5-thiadiazolidin-3-one

5-[5-fluoro-7-hydroxy-3-[(3-phenylcyclobutyl)methylamino]-3,4-dihydro-2H-thiochromen-6-yl]-1-oxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168884273) has the molecular formula C22H24FN3O3S2 and a molecular weight of 461.58 g/mol. Its IUPAC name is 5-[5-fluoro-7-hydroxy-3-[(3-phenylcyclobutyl)methylamino]-3,4-dihydro-2H-thiochromen-6-yl]-1-oxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[5-fluoro-7-hydroxy-3-[(3-phenylcyclobutyl)methylamino]-3,4-dihydro-2H-thiochromen-6-yl]-1-oxo-1,2,5-thiadiazolidin-3-one
PubChem CID168884273
Molecular FormulaC22H24FN3O3S2
Molecular Weight461.58 g/mol
Exact Mass461.12
IUPAC Name5-[5-fluoro-7-hydroxy-3-[(3-phenylcyclobutyl)methylamino]-3,4-dihydro-2H-thiochromen-6-yl]-1-oxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3c(c2F)CC(NCC2CC(c4ccccc4)C2)CS3)S(=O)N1
InChIInChI=1S/C22H24FN3O3S2/c23-21-17-8-16(24-10-13-6-15(7-13)14-4-2-1-3-5-14)12-30-19(17)9-18(27)22(21)26-11-20(28)25-31(26)29/h1-5,9,13,15-16,24,27H,6-8,10-12H2,(H,25,28)
InChIKeyHXBJRQPWJMWQCL-UHFFFAOYSA-N
XLogP2.85
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[5-fluoro-7-hydroxy-3-[(3-phenylcyclobutyl)methylamino]-3,4-dihydro-2H-thiochromen-6-yl]-1-oxo-1,2,5-thiadiazolidin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-fluoro-7-hydroxy-3-[(3-phenylcyclobutyl)methylamino]-3,4-dihydro-2H-thiochromen-6-yl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[5-fluoro-7-hydroxy-3-[(3-phenylcyclobutyl)methylamino]-3,4-dihydro-2H-thiochromen-6-yl]-1-oxo-1,2,5-thiadiazolidin-3-one (CID 168884273) is 5-[5-fluoro-7-hydroxy-3-[(3-phenylcyclobutyl)methylamino]-3,4-dihydro-2H-thiochromen-6-yl]-1-oxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[5-fluoro-7-hydroxy-3-[(3-phenylcyclobutyl)methylamino]-3,4-dihydro-2H-thiochromen-6-yl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[5-fluoro-7-hydroxy-3-[(3-phenylcyclobutyl)methylamino]-3,4-dihydro-2H-thiochromen-6-yl]-1-oxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)cc3c(c2F)CC(NCC2CC(c4ccccc4)C2)CS3)S(=O)N1.
What is the InChIKey of 5-[5-fluoro-7-hydroxy-3-[(3-phenylcyclobutyl)methylamino]-3,4-dihydro-2H-thiochromen-6-yl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is HXBJRQPWJMWQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3S2/c23-21-17-8-16(24-10-13-6-15(7-13)14-4-2-1-3-5-14)12-30-19(17)9-18(27)22(21)26-11-20(28)25-31(26)29/h1-5,9,13,15-16,24,27H,6-8,10-12H2,(H,25,28).
What are the key properties of 5-[5-fluoro-7-hydroxy-3-[(3-phenylcyclobutyl)methylamino]-3,4-dihydro-2H-thiochromen-6-yl]-1-oxo-1,2,5-thiadiazolidin-3-one?
5-[5-fluoro-7-hydroxy-3-[(3-phenylcyclobutyl)methylamino]-3,4-dihydro-2H-thiochromen-6-yl]-1-oxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 461.58 g/mol, XLogP of 2.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-fluoro-7-hydroxy-3-[(3-phenylcyclobutyl)methylamino]-3,4-dihydro-2H-thiochromen-6-yl]-1-oxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 168884273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).