(4aS,8aR)-3-[(2R)-2-(1,2-dihydroacenaphthylen-5-yl)-1,3-thiazolidine-3-carbonyl]-4a,8a-dihydrochromen-2-one

C25H21NO3S — CID 7273237

IUPAC(4aS,8aR)-3-[(2R)-2-(1,2-dihydroacenaphthylen-5-yl)-1,3-thiazolidine-3-carbonyl]-4a,8a-dihydrochromen-2-one
SMILESO=C1O[C@@H]2C=CC=C[C@H]2C=C1C(=O)N1CCS[C@@H]1c1ccc2c3c(cccc13)CC2
InChIInChI=1S/C25H21NO3S/c27-23(20-14-17-4-1-2-7-21(17)29-25(20)28)26-12-13-30-24(26)19-11-10-16-9-8-15-5-3-6-18(19)22(15)16/h1-7,10-11,14,17,21,24H,8-9,12-13H2/t17-,21+,24+/m0/s1
InChIKeyHEPBFKUCIJPUDJ-XVWGUNQUSA-N
MW415.51 g/mol
LogP4.11
Rot. Bonds2

About (4aS,8aR)-3-[(2R)-2-(1,2-dihydroacenaphthylen-5-yl)-1,3-thiazolidine-3-carbonyl]-4a,8a-dihydrochromen-2-one

(4aS,8aR)-3-[(2R)-2-(1,2-dihydroacenaphthylen-5-yl)-1,3-thiazolidine-3-carbonyl]-4a,8a-dihydrochromen-2-one (PubChem CID 7273237) has the molecular formula C25H21NO3S and a molecular weight of 415.51 g/mol. Its IUPAC name is (4aS,8aR)-3-[(2R)-2-(1,2-dihydroacenaphthylen-5-yl)-1,3-thiazolidine-3-carbonyl]-4a,8a-dihydrochromen-2-one.

Molecular Properties

Compound Name(4aS,8aR)-3-[(2R)-2-(1,2-dihydroacenaphthylen-5-yl)-1,3-thiazolidine-3-carbonyl]-4a,8a-dihydrochromen-2-one
PubChem CID7273237
Molecular FormulaC25H21NO3S
Molecular Weight415.51 g/mol
Exact Mass415.12
IUPAC Name(4aS,8aR)-3-[(2R)-2-(1,2-dihydroacenaphthylen-5-yl)-1,3-thiazolidine-3-carbonyl]-4a,8a-dihydrochromen-2-one
SMILESO=C1O[C@@H]2C=CC=C[C@H]2C=C1C(=O)N1CCS[C@@H]1c1ccc2c3c(cccc13)CC2
InChIInChI=1S/C25H21NO3S/c27-23(20-14-17-4-1-2-7-21(17)29-25(20)28)26-12-13-30-24(26)19-11-10-16-9-8-15-5-3-6-18(19)22(15)16/h1-7,10-11,14,17,21,24H,8-9,12-13H2/t17-,21+,24+/m0/s1
InChIKeyHEPBFKUCIJPUDJ-XVWGUNQUSA-N
XLogP4.11
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-3-[(2R)-2-(1,2-dihydroacenaphthylen-5-yl)-1,3-thiazolidine-3-carbonyl]-4a,8a-dihydrochromen-2-one?
The IUPAC name of (4aS,8aR)-3-[(2R)-2-(1,2-dihydroacenaphthylen-5-yl)-1,3-thiazolidine-3-carbonyl]-4a,8a-dihydrochromen-2-one (CID 7273237) is (4aS,8aR)-3-[(2R)-2-(1,2-dihydroacenaphthylen-5-yl)-1,3-thiazolidine-3-carbonyl]-4a,8a-dihydrochromen-2-one.
What is the SMILES notation for (4aS,8aR)-3-[(2R)-2-(1,2-dihydroacenaphthylen-5-yl)-1,3-thiazolidine-3-carbonyl]-4a,8a-dihydrochromen-2-one?
The canonical SMILES for (4aS,8aR)-3-[(2R)-2-(1,2-dihydroacenaphthylen-5-yl)-1,3-thiazolidine-3-carbonyl]-4a,8a-dihydrochromen-2-one is O=C1O[C@@H]2C=CC=C[C@H]2C=C1C(=O)N1CCS[C@@H]1c1ccc2c3c(cccc13)CC2.
What is the InChIKey of (4aS,8aR)-3-[(2R)-2-(1,2-dihydroacenaphthylen-5-yl)-1,3-thiazolidine-3-carbonyl]-4a,8a-dihydrochromen-2-one?
The InChIKey is HEPBFKUCIJPUDJ-XVWGUNQUSA-N. The full InChI is InChI=1S/C25H21NO3S/c27-23(20-14-17-4-1-2-7-21(17)29-25(20)28)26-12-13-30-24(26)19-11-10-16-9-8-15-5-3-6-18(19)22(15)16/h1-7,10-11,14,17,21,24H,8-9,12-13H2/t17-,21+,24+/m0/s1.
What are the key properties of (4aS,8aR)-3-[(2R)-2-(1,2-dihydroacenaphthylen-5-yl)-1,3-thiazolidine-3-carbonyl]-4a,8a-dihydrochromen-2-one?
(4aS,8aR)-3-[(2R)-2-(1,2-dihydroacenaphthylen-5-yl)-1,3-thiazolidine-3-carbonyl]-4a,8a-dihydrochromen-2-one has a molecular weight of 415.51 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-3-[(2R)-2-(1,2-dihydroacenaphthylen-5-yl)-1,3-thiazolidine-3-carbonyl]-4a,8a-dihydrochromen-2-one is sourced from PubChem (CID 7273237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).