(2R)-2-[(S)-(4-methoxyanilino)-phenylmethyl]-3-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one

C25H32N2O2S2 — CID 101201395

IUPAC(2R)-2-[(S)-(4-methoxyanilino)-phenylmethyl]-3-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one
SMILESCOc1ccc(N[C@H](c2ccccc2)[C@H](C(=O)N2C(=S)SC[C@@H]2C(C)C)C(C)C)cc1
InChIInChI=1S/C25H32N2O2S2/c1-16(2)21-15-31-25(30)27(21)24(28)22(17(3)4)23(18-9-7-6-8-10-18)26-19-11-13-20(29-5)14-12-19/h6-14,16-17,21-23,26H,15H2,1-5H3/t21-,22-,23-/m1/s1
InChIKeyLSRCXORAZCMLDH-DNVJHFABSA-N
MW456.68 g/mol
LogP6.01
Rot. Bonds8

About (2R)-2-[(S)-(4-methoxyanilino)-phenylmethyl]-3-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one

(2R)-2-[(S)-(4-methoxyanilino)-phenylmethyl]-3-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one (PubChem CID 101201395) has the molecular formula C25H32N2O2S2 and a molecular weight of 456.68 g/mol. Its IUPAC name is (2R)-2-[(S)-(4-methoxyanilino)-phenylmethyl]-3-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one.

Molecular Properties

Compound Name(2R)-2-[(S)-(4-methoxyanilino)-phenylmethyl]-3-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one
PubChem CID101201395
Molecular FormulaC25H32N2O2S2
Molecular Weight456.68 g/mol
Exact Mass456.19
IUPAC Name(2R)-2-[(S)-(4-methoxyanilino)-phenylmethyl]-3-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one
SMILESCOc1ccc(N[C@H](c2ccccc2)[C@H](C(=O)N2C(=S)SC[C@@H]2C(C)C)C(C)C)cc1
InChIInChI=1S/C25H32N2O2S2/c1-16(2)21-15-31-25(30)27(21)24(28)22(17(3)4)23(18-9-7-6-8-10-18)26-19-11-13-20(29-5)14-12-19/h6-14,16-17,21-23,26H,15H2,1-5H3/t21-,22-,23-/m1/s1
InChIKeyLSRCXORAZCMLDH-DNVJHFABSA-N
XLogP6.01
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.68
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,3R)-2-hydroxy-3-(4-methoxyanilino)-3-phenylpropanoate
CID 102470524
(5S)-1-[(2R,3S)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoyl]-3-phenyl-5-propan-2-ylimidazolidine-2,4-dione
CID 102306783
(1R,2R)-2-(4-methoxyanilino)-1,2-diphenylethanol
CID 102584488
ethyl (2S,3R)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate
CID 100975098
(1R,2S,3S)-3-(4-methoxyanilino)-2-methyl-1,3-diphenylpropan-1-ol
CID 101373003
N-[(1S)-2,2-dimethyl-1-phenylpropyl]-4-methoxyaniline
CID 11219419
methyl (2S,3S)-2-[(S)-anilino(phenyl)methyl]-3-hydroxybutanoate
CID 132509763
2-(4-methoxyanilino)-1-(4-methylphenyl)-2-phenylethanol
CID 101146915
(1R)-2-(4-methoxyanilino)-1-phenylpropan-1-ol
CID 102174473
ethyl (2R,3R)-2-methoxy-3-(4-methoxyanilino)-3-phenylpropanoate
CID 101189863
methyl (2R,3S)-3-anilino-2-methyl-3-phenylpropanoate
CID 11780569
methyl (2S)-2-[(S)-(4-methoxyphenyl)-[[(1R)-1-phenylethyl]amino]methyl]-3-methylbutanoate
CID 102251917

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(S)-(4-methoxyanilino)-phenylmethyl]-3-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one?
The IUPAC name of (2R)-2-[(S)-(4-methoxyanilino)-phenylmethyl]-3-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one (CID 101201395) is (2R)-2-[(S)-(4-methoxyanilino)-phenylmethyl]-3-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one.
What is the SMILES notation for (2R)-2-[(S)-(4-methoxyanilino)-phenylmethyl]-3-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one?
The canonical SMILES for (2R)-2-[(S)-(4-methoxyanilino)-phenylmethyl]-3-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one is COc1ccc(N[C@H](c2ccccc2)[C@H](C(=O)N2C(=S)SC[C@@H]2C(C)C)C(C)C)cc1.
What is the InChIKey of (2R)-2-[(S)-(4-methoxyanilino)-phenylmethyl]-3-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one?
The InChIKey is LSRCXORAZCMLDH-DNVJHFABSA-N. The full InChI is InChI=1S/C25H32N2O2S2/c1-16(2)21-15-31-25(30)27(21)24(28)22(17(3)4)23(18-9-7-6-8-10-18)26-19-11-13-20(29-5)14-12-19/h6-14,16-17,21-23,26H,15H2,1-5H3/t21-,22-,23-/m1/s1.
What are the key properties of (2R)-2-[(S)-(4-methoxyanilino)-phenylmethyl]-3-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one?
(2R)-2-[(S)-(4-methoxyanilino)-phenylmethyl]-3-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one has a molecular weight of 456.68 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(S)-(4-methoxyanilino)-phenylmethyl]-3-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one is sourced from PubChem (CID 101201395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).