[(E,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-chloro-1-oxohept-4-en-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C27H37ClN2O5S2 — CID 118542646

IUPAC[(E,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-chloro-1-oxohept-4-en-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)C(NC(=O)OC(C)(C)C)C(=O)O[C@H](/C=C/CCCl)CC(=O)N1C(=S)SC[C@H]1Cc1ccccc1
InChIInChI=1S/C27H37ClN2O5S2/c1-18(2)23(29-25(33)35-27(3,4)5)24(32)34-21(13-9-10-14-28)16-22(31)30-20(17-37-26(30)36)15-19-11-7-6-8-12-19/h6-9,11-13,18,20-21,23H,10,14-17H2,1-5H3,(H,29,33)/b13-9+/t20-,21-,23?/m1/s1
InChIKeyJVDIXAXSLFSVBD-HOJHBISJSA-N
MW569.19 g/mol
LogP5.49
Rot. Bonds11

About [(E,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-chloro-1-oxohept-4-en-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[(E,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-chloro-1-oxohept-4-en-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 118542646) has the molecular formula C27H37ClN2O5S2 and a molecular weight of 569.19 g/mol. Its IUPAC name is [(E,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-chloro-1-oxohept-4-en-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name[(E,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-chloro-1-oxohept-4-en-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID118542646
Molecular FormulaC27H37ClN2O5S2
Molecular Weight569.19 g/mol
Exact Mass568.18
IUPAC Name[(E,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-chloro-1-oxohept-4-en-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)C(NC(=O)OC(C)(C)C)C(=O)O[C@H](/C=C/CCCl)CC(=O)N1C(=S)SC[C@H]1Cc1ccccc1
InChIInChI=1S/C27H37ClN2O5S2/c1-18(2)23(29-25(33)35-27(3,4)5)24(32)34-21(13-9-10-14-28)16-22(31)30-20(17-37-26(30)36)15-19-11-7-6-8-12-19/h6-9,11-13,18,20-21,23H,10,14-17H2,1-5H3,(H,29,33)/b13-9+/t20-,21-,23?/m1/s1
InChIKeyJVDIXAXSLFSVBD-HOJHBISJSA-N
XLogP5.49
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.19
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-chloro-3-hydroxyhept-4-en-1-one
CID 154098054
1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypent-4-en-1-one
CID 122542266
(3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-8-tritylsulfanyloct-4-en-1-one
CID 123817498
[(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14379043
(3-methyl-1-oxo-1-phenylmethoxybutan-2-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14379046
[(E)-3-phenylprop-2-enyl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 147592214
1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanone;dichloromethane;(Z)-hept-3-enal;(Z,4R)-4-hydroxydec-6-en-2-one;(Z,3R)-3-hydroxy-1-[(4R)-4-iminoboranyl-2-sulfanylidene-1,3-thiazolidin-3-yl]non-5-en-1-one;(4R)-4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxylic acid;[(Z)-non-5-en-3-yl] (2S)-2,3-dimethylbutanoate;[(Z)-non-5-en-3-yl] (2S)-3-methyl-2-[[(4R)-4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carbonyl]amino]butanoate
CID 157207605
benzyl (4S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate
CID 59680880
1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylbutan-1-one
CID 87466806
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
chloromethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 18629485
tert-butyl N-[(2S)-1-[(2S)-2-benzyl-3-ethoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 23656533

Frequently Asked Questions

What is the IUPAC name of [(E,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-chloro-1-oxohept-4-en-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of [(E,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-chloro-1-oxohept-4-en-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 118542646) is [(E,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-chloro-1-oxohept-4-en-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for [(E,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-chloro-1-oxohept-4-en-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for [(E,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-chloro-1-oxohept-4-en-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)C(NC(=O)OC(C)(C)C)C(=O)O[C@H](/C=C/CCCl)CC(=O)N1C(=S)SC[C@H]1Cc1ccccc1.
What is the InChIKey of [(E,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-chloro-1-oxohept-4-en-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is JVDIXAXSLFSVBD-HOJHBISJSA-N. The full InChI is InChI=1S/C27H37ClN2O5S2/c1-18(2)23(29-25(33)35-27(3,4)5)24(32)34-21(13-9-10-14-28)16-22(31)30-20(17-37-26(30)36)15-19-11-7-6-8-12-19/h6-9,11-13,18,20-21,23H,10,14-17H2,1-5H3,(H,29,33)/b13-9+/t20-,21-,23?/m1/s1.
What are the key properties of [(E,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-chloro-1-oxohept-4-en-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
[(E,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-chloro-1-oxohept-4-en-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 569.19 g/mol, XLogP of 5.49, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-chloro-1-oxohept-4-en-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 118542646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).