(3S)-8-cyclopropyl-3-(iodomethyl)-7-(naphthalen-1-ylmethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one

C22H20INOS — CID 11655825

IUPAC(3S)-8-cyclopropyl-3-(iodomethyl)-7-(naphthalen-1-ylmethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one
SMILESO=c1cc(Cc2cccc3ccccc23)c(C2CC2)c2n1[C@H](CI)CS2
InChIInChI=1S/C22H20INOS/c23-12-18-13-26-22-21(15-8-9-15)17(11-20(25)24(18)22)10-16-6-3-5-14-4-1-2-7-19(14)16/h1-7,11,15,18H,8-10,12-13H2/t18-/m1/s1
InChIKeyIQVBHICTRVQCMF-GOSISDBHSA-N
MW473.38 g/mol
LogP5.55
Rot. Bonds4

About (3S)-8-cyclopropyl-3-(iodomethyl)-7-(naphthalen-1-ylmethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one

(3S)-8-cyclopropyl-3-(iodomethyl)-7-(naphthalen-1-ylmethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one (PubChem CID 11655825) has the molecular formula C22H20INOS and a molecular weight of 473.38 g/mol. Its IUPAC name is (3S)-8-cyclopropyl-3-(iodomethyl)-7-(naphthalen-1-ylmethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one.

Molecular Properties

Compound Name(3S)-8-cyclopropyl-3-(iodomethyl)-7-(naphthalen-1-ylmethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one
PubChem CID11655825
Molecular FormulaC22H20INOS
Molecular Weight473.38 g/mol
Exact Mass473.03
IUPAC Name(3S)-8-cyclopropyl-3-(iodomethyl)-7-(naphthalen-1-ylmethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one
SMILESO=c1cc(Cc2cccc3ccccc23)c(C2CC2)c2n1[C@H](CI)CS2
InChIInChI=1S/C22H20INOS/c23-12-18-13-26-22-21(15-8-9-15)17(11-20(25)24(18)22)10-16-6-3-5-14-4-1-2-7-19(14)16/h1-7,11,15,18H,8-10,12-13H2/t18-/m1/s1
InChIKeyIQVBHICTRVQCMF-GOSISDBHSA-N
XLogP5.55
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.38
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-8-cyclopropyl-3-(iodomethyl)-7-(naphthalen-1-ylmethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one?
The IUPAC name of (3S)-8-cyclopropyl-3-(iodomethyl)-7-(naphthalen-1-ylmethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one (CID 11655825) is (3S)-8-cyclopropyl-3-(iodomethyl)-7-(naphthalen-1-ylmethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one.
What is the SMILES notation for (3S)-8-cyclopropyl-3-(iodomethyl)-7-(naphthalen-1-ylmethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one?
The canonical SMILES for (3S)-8-cyclopropyl-3-(iodomethyl)-7-(naphthalen-1-ylmethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one is O=c1cc(Cc2cccc3ccccc23)c(C2CC2)c2n1[C@H](CI)CS2.
What is the InChIKey of (3S)-8-cyclopropyl-3-(iodomethyl)-7-(naphthalen-1-ylmethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one?
The InChIKey is IQVBHICTRVQCMF-GOSISDBHSA-N. The full InChI is InChI=1S/C22H20INOS/c23-12-18-13-26-22-21(15-8-9-15)17(11-20(25)24(18)22)10-16-6-3-5-14-4-1-2-7-19(14)16/h1-7,11,15,18H,8-10,12-13H2/t18-/m1/s1.
What are the key properties of (3S)-8-cyclopropyl-3-(iodomethyl)-7-(naphthalen-1-ylmethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one?
(3S)-8-cyclopropyl-3-(iodomethyl)-7-(naphthalen-1-ylmethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one has a molecular weight of 473.38 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-cyclopropyl-3-(iodomethyl)-7-(naphthalen-1-ylmethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one is sourced from PubChem (CID 11655825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).