(3S)-5-[(2-bromophenyl)methoxy]-3-hydroxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one

C18H24BrNO3S2 — CID 10863217

IUPAC(3S)-5-[(2-bromophenyl)methoxy]-3-hydroxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one
SMILESCC(C)[C@H]1CSC(=S)N1C(=O)C[C@@H](O)CCOCc1ccccc1Br
InChIInChI=1S/C18H24BrNO3S2/c1-12(2)16-11-25-18(24)20(16)17(22)9-14(21)7-8-23-10-13-5-3-4-6-15(13)19/h3-6,12,14,16,21H,7-11H2,1-2H3/t14-,16+/m0/s1
InChIKeyPNNFCDNAVJPSGR-GOEBONIOSA-N
MW446.43 g/mol
LogP3.99
Rot. Bonds8

About (3S)-5-[(2-bromophenyl)methoxy]-3-hydroxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one

(3S)-5-[(2-bromophenyl)methoxy]-3-hydroxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one (PubChem CID 10863217) has the molecular formula C18H24BrNO3S2 and a molecular weight of 446.43 g/mol. Its IUPAC name is (3S)-5-[(2-bromophenyl)methoxy]-3-hydroxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one.

Molecular Properties

Compound Name(3S)-5-[(2-bromophenyl)methoxy]-3-hydroxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one
PubChem CID10863217
Molecular FormulaC18H24BrNO3S2
Molecular Weight446.43 g/mol
Exact Mass445.04
IUPAC Name(3S)-5-[(2-bromophenyl)methoxy]-3-hydroxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one
SMILESCC(C)[C@H]1CSC(=S)N1C(=O)C[C@@H](O)CCOCc1ccccc1Br
InChIInChI=1S/C18H24BrNO3S2/c1-12(2)16-11-25-18(24)20(16)17(22)9-14(21)7-8-23-10-13-5-3-4-6-15(13)19/h3-6,12,14,16,21H,7-11H2,1-2H3/t14-,16+/m0/s1
InChIKeyPNNFCDNAVJPSGR-GOEBONIOSA-N
XLogP3.99
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-2,4-dimethyl-3-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one
CID 12062546
(2R,3S)-2,4-dimethyl-3-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one
CID 134931838
(2S,3R)-4-bromo-2-methyl-3-phenylmethoxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one
CID 135010813
(2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(4-bromophenyl)-3-hydroxy-2-methylpropan-1-one
CID 135019859
(2S,3R)-3-hydroxy-2-(phenylmethoxymethyl)-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one
CID 15660446
(E,3R,6S,7S)-3-hydroxy-6,8-dimethyl-7-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]non-4-en-1-one
CID 11236266
(2R,3R)-2,5-dimethyl-3-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hexan-1-one
CID 12062548
(E,3S,5R)-3-hydroxy-5-methoxy-7-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hept-6-en-1-one
CID 50901628
(3S,5S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-4,4-dimethyl-5-phenylmethoxyhept-6-en-1-one
CID 51354826
(2R,3S)-3-hydroxy-2-(phenylmethoxymethyl)-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pent-4-en-1-one
CID 51357889
(2R,3R)-3-methoxy-2-methyl-5-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one
CID 52921007
(2R,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methyl-5-phenylmethoxypentan-1-one
CID 72723512

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[(2-bromophenyl)methoxy]-3-hydroxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one?
The IUPAC name of (3S)-5-[(2-bromophenyl)methoxy]-3-hydroxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one (CID 10863217) is (3S)-5-[(2-bromophenyl)methoxy]-3-hydroxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one.
What is the SMILES notation for (3S)-5-[(2-bromophenyl)methoxy]-3-hydroxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one?
The canonical SMILES for (3S)-5-[(2-bromophenyl)methoxy]-3-hydroxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one is CC(C)[C@H]1CSC(=S)N1C(=O)C[C@@H](O)CCOCc1ccccc1Br.
What is the InChIKey of (3S)-5-[(2-bromophenyl)methoxy]-3-hydroxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one?
The InChIKey is PNNFCDNAVJPSGR-GOEBONIOSA-N. The full InChI is InChI=1S/C18H24BrNO3S2/c1-12(2)16-11-25-18(24)20(16)17(22)9-14(21)7-8-23-10-13-5-3-4-6-15(13)19/h3-6,12,14,16,21H,7-11H2,1-2H3/t14-,16+/m0/s1.
What are the key properties of (3S)-5-[(2-bromophenyl)methoxy]-3-hydroxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one?
(3S)-5-[(2-bromophenyl)methoxy]-3-hydroxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one has a molecular weight of 446.43 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[(2-bromophenyl)methoxy]-3-hydroxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one is sourced from PubChem (CID 10863217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).