(4aS,8aS)-6-bromo-3-[(2S)-2-(1,2-dihydroacenaphthylen-5-yl)-1,3-thiazolidine-3-carbonyl]-4a,8a-dihydrochromen-2-one

C25H20BrNO3S — CID 6594462

IUPAC(4aS,8aS)-6-bromo-3-[(2S)-2-(1,2-dihydroacenaphthylen-5-yl)-1,3-thiazolidine-3-carbonyl]-4a,8a-dihydrochromen-2-one
SMILESO=C1O[C@H]2C=CC(Br)=C[C@@H]2C=C1C(=O)N1CCS[C@H]1c1ccc2c3c(cccc13)CC2
InChIInChI=1S/C25H20BrNO3S/c26-17-7-9-21-16(12-17)13-20(25(29)30-21)23(28)27-10-11-31-24(27)19-8-6-15-5-4-14-2-1-3-18(19)22(14)15/h1-3,6-9,12-13,16,21,24H,4-5,10-11H2/t16-,21+,24+/m1/s1
InChIKeyDQBJPQJPOVXEGN-YOJAFSQSSA-N
MW494.41 g/mol
LogP4.83
Rot. Bonds2

About (4aS,8aS)-6-bromo-3-[(2S)-2-(1,2-dihydroacenaphthylen-5-yl)-1,3-thiazolidine-3-carbonyl]-4a,8a-dihydrochromen-2-one

(4aS,8aS)-6-bromo-3-[(2S)-2-(1,2-dihydroacenaphthylen-5-yl)-1,3-thiazolidine-3-carbonyl]-4a,8a-dihydrochromen-2-one (PubChem CID 6594462) has the molecular formula C25H20BrNO3S and a molecular weight of 494.41 g/mol. Its IUPAC name is (4aS,8aS)-6-bromo-3-[(2S)-2-(1,2-dihydroacenaphthylen-5-yl)-1,3-thiazolidine-3-carbonyl]-4a,8a-dihydrochromen-2-one.

Molecular Properties

Compound Name(4aS,8aS)-6-bromo-3-[(2S)-2-(1,2-dihydroacenaphthylen-5-yl)-1,3-thiazolidine-3-carbonyl]-4a,8a-dihydrochromen-2-one
PubChem CID6594462
Molecular FormulaC25H20BrNO3S
Molecular Weight494.41 g/mol
Exact Mass493.03
IUPAC Name(4aS,8aS)-6-bromo-3-[(2S)-2-(1,2-dihydroacenaphthylen-5-yl)-1,3-thiazolidine-3-carbonyl]-4a,8a-dihydrochromen-2-one
SMILESO=C1O[C@H]2C=CC(Br)=C[C@@H]2C=C1C(=O)N1CCS[C@H]1c1ccc2c3c(cccc13)CC2
InChIInChI=1S/C25H20BrNO3S/c26-17-7-9-21-16(12-17)13-20(25(29)30-21)23(28)27-10-11-31-24(27)19-8-6-15-5-4-14-2-1-3-18(19)22(14)15/h1-3,6-9,12-13,16,21,24H,4-5,10-11H2/t16-,21+,24+/m1/s1
InChIKeyDQBJPQJPOVXEGN-YOJAFSQSSA-N
XLogP4.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.41
LogP ≤ 54.83
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,8aS)-6-bromo-3-[(2S)-2-(1,2-dihydroacenaphthylen-5-yl)-1,3-thiazolidine-3-carbonyl]-4a,8a-dihydrochromen-2-one?
The IUPAC name of (4aS,8aS)-6-bromo-3-[(2S)-2-(1,2-dihydroacenaphthylen-5-yl)-1,3-thiazolidine-3-carbonyl]-4a,8a-dihydrochromen-2-one (CID 6594462) is (4aS,8aS)-6-bromo-3-[(2S)-2-(1,2-dihydroacenaphthylen-5-yl)-1,3-thiazolidine-3-carbonyl]-4a,8a-dihydrochromen-2-one.
What is the SMILES notation for (4aS,8aS)-6-bromo-3-[(2S)-2-(1,2-dihydroacenaphthylen-5-yl)-1,3-thiazolidine-3-carbonyl]-4a,8a-dihydrochromen-2-one?
The canonical SMILES for (4aS,8aS)-6-bromo-3-[(2S)-2-(1,2-dihydroacenaphthylen-5-yl)-1,3-thiazolidine-3-carbonyl]-4a,8a-dihydrochromen-2-one is O=C1O[C@H]2C=CC(Br)=C[C@@H]2C=C1C(=O)N1CCS[C@H]1c1ccc2c3c(cccc13)CC2.
What is the InChIKey of (4aS,8aS)-6-bromo-3-[(2S)-2-(1,2-dihydroacenaphthylen-5-yl)-1,3-thiazolidine-3-carbonyl]-4a,8a-dihydrochromen-2-one?
The InChIKey is DQBJPQJPOVXEGN-YOJAFSQSSA-N. The full InChI is InChI=1S/C25H20BrNO3S/c26-17-7-9-21-16(12-17)13-20(25(29)30-21)23(28)27-10-11-31-24(27)19-8-6-15-5-4-14-2-1-3-18(19)22(14)15/h1-3,6-9,12-13,16,21,24H,4-5,10-11H2/t16-,21+,24+/m1/s1.
What are the key properties of (4aS,8aS)-6-bromo-3-[(2S)-2-(1,2-dihydroacenaphthylen-5-yl)-1,3-thiazolidine-3-carbonyl]-4a,8a-dihydrochromen-2-one?
(4aS,8aS)-6-bromo-3-[(2S)-2-(1,2-dihydroacenaphthylen-5-yl)-1,3-thiazolidine-3-carbonyl]-4a,8a-dihydrochromen-2-one has a molecular weight of 494.41 g/mol, XLogP of 4.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-6-bromo-3-[(2S)-2-(1,2-dihydroacenaphthylen-5-yl)-1,3-thiazolidine-3-carbonyl]-4a,8a-dihydrochromen-2-one is sourced from PubChem (CID 6594462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).