(5S)-3-benzyl-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C23H25N3O3S2 — CID 40829971

IUPAC(5S)-3-benzyl-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(N2CCN(C(=O)C[C@@H]3SC(=S)N(Cc4ccccc4)C3=O)CC2)cc1
InChIInChI=1S/C23H25N3O3S2/c1-29-19-9-7-18(8-10-19)24-11-13-25(14-12-24)21(27)15-20-22(28)26(23(30)31-20)16-17-5-3-2-4-6-17/h2-10,20H,11-16H2,1H3/t20-/m0/s1
InChIKeyPFIWIAQZRJXPNC-FQEVSTJZSA-N
MW455.61 g/mol
LogP3.16
Rot. Bonds6

About (5S)-3-benzyl-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5S)-3-benzyl-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 40829971) has the molecular formula C23H25N3O3S2 and a molecular weight of 455.61 g/mol. Its IUPAC name is (5S)-3-benzyl-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5S)-3-benzyl-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID40829971
Molecular FormulaC23H25N3O3S2
Molecular Weight455.61 g/mol
Exact Mass455.13
IUPAC Name(5S)-3-benzyl-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(N2CCN(C(=O)C[C@@H]3SC(=S)N(Cc4ccccc4)C3=O)CC2)cc1
InChIInChI=1S/C23H25N3O3S2/c1-29-19-9-7-18(8-10-19)24-11-13-25(14-12-24)21(27)15-20-22(28)26(23(30)31-20)16-17-5-3-2-4-6-17/h2-10,20H,11-16H2,1H3/t20-/m0/s1
InChIKeyPFIWIAQZRJXPNC-FQEVSTJZSA-N
XLogP3.16
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid
CID 72712458
5-(2-morpholin-4-yl-2-oxoethyl)-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18892123
(4-benzylpiperazin-1-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 108989482
2-(4-benzyl-1,4-diazepan-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 46514228
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-phenylethylamino)propan-1-one
CID 109024278
(3R)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 7677868
3-[benzyl(methyl)amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109020605
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 8012085
2-chloro-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;hydrochloride
CID 43810420
3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxo-N-(2-phenylethyl)propanamide
CID 108947958
2-methoxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 60637810
4-benzyl-1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 22423849

Frequently Asked Questions

What is the IUPAC name of (5S)-3-benzyl-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5S)-3-benzyl-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 40829971) is (5S)-3-benzyl-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5S)-3-benzyl-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5S)-3-benzyl-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(N2CCN(C(=O)C[C@@H]3SC(=S)N(Cc4ccccc4)C3=O)CC2)cc1.
What is the InChIKey of (5S)-3-benzyl-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is PFIWIAQZRJXPNC-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25N3O3S2/c1-29-19-9-7-18(8-10-19)24-11-13-25(14-12-24)21(27)15-20-22(28)26(23(30)31-20)16-17-5-3-2-4-6-17/h2-10,20H,11-16H2,1H3/t20-/m0/s1.
What are the key properties of (5S)-3-benzyl-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5S)-3-benzyl-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 455.61 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-benzyl-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 40829971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).