methyl 4-[4-[(Z)-[3-[(2S)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]-1-oxo-3-phenylpropan-2-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]benzoate

C33H24ClN3O8S3 — CID 118728689

IUPACmethyl 4-[4-[(Z)-[3-[(2S)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]-1-oxo-3-phenylpropan-2-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(/C=C3\SC(=S)N([C@@H](Cc4ccccc4)C(=O)NS(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)C3=O)cc2)cc1
InChIInChI=1S/C33H24ClN3O8S3/c1-45-32(40)24-13-11-23(12-14-24)22-9-7-21(8-10-22)18-29-31(39)36(33(46)47-29)28(17-20-5-3-2-4-6-20)30(38)35-48(43,44)25-15-16-26(34)27(19-25)37(41)42/h2-16,18-19,28H,17H2,1H3,(H,35,38)/b29-18-/t28-/m0/s1
InChIKeyZQZMIHSCFJTHMT-RBAUZFLXSA-N
MW722.22 g/mol
LogP6.02
Rot. Bonds10

About methyl 4-[4-[(Z)-[3-[(2S)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]-1-oxo-3-phenylpropan-2-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]benzoate

methyl 4-[4-[(Z)-[3-[(2S)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]-1-oxo-3-phenylpropan-2-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]benzoate (PubChem CID 118728689) has the molecular formula C33H24ClN3O8S3 and a molecular weight of 722.22 g/mol. Its IUPAC name is methyl 4-[4-[(Z)-[3-[(2S)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]-1-oxo-3-phenylpropan-2-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[(Z)-[3-[(2S)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]-1-oxo-3-phenylpropan-2-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]benzoate
PubChem CID118728689
Molecular FormulaC33H24ClN3O8S3
Molecular Weight722.22 g/mol
Exact Mass721.04
IUPAC Namemethyl 4-[4-[(Z)-[3-[(2S)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]-1-oxo-3-phenylpropan-2-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(/C=C3\SC(=S)N([C@@H](Cc4ccccc4)C(=O)NS(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)C3=O)cc2)cc1
InChIInChI=1S/C33H24ClN3O8S3/c1-45-32(40)24-13-11-23(12-14-24)22-9-7-21(8-10-22)18-29-31(39)36(33(46)47-29)28(17-20-5-3-2-4-6-20)30(38)35-48(43,44)25-15-16-26(34)27(19-25)37(41)42/h2-16,18-19,28H,17H2,1H3,(H,35,38)/b29-18-/t28-/m0/s1
InChIKeyZQZMIHSCFJTHMT-RBAUZFLXSA-N
XLogP6.02
TPSA152.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.22
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 4-[4-[(Z)-[3-[(2S)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]-1-oxo-3-phenylpropan-2-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]benzoate with MolForge

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Related Compounds

(2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide
CID 118728685
(2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]-3-phenylpropanamide
CID 118728691
(2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide
CID 118728686
(2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(5Z)-5-[[4-(4-nitrophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide
CID 118728687
methyl 4-[[[(1R)-2-amino-2-oxo-1-phenylethyl]-(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzoate
CID 11649271
Methyl 4-[[(2-amino-2-oxo-1-phenylethyl)-(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzoate
CID 69318790
(2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[[2-[5-[[4-(4-methylphenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanamide
CID 166522344
(2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanamide
CID 166522355

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(Z)-[3-[(2S)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]-1-oxo-3-phenylpropan-2-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]benzoate?
The IUPAC name of methyl 4-[4-[(Z)-[3-[(2S)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]-1-oxo-3-phenylpropan-2-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]benzoate (CID 118728689) is methyl 4-[4-[(Z)-[3-[(2S)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]-1-oxo-3-phenylpropan-2-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 4-[4-[(Z)-[3-[(2S)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]-1-oxo-3-phenylpropan-2-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]benzoate?
The canonical SMILES for methyl 4-[4-[(Z)-[3-[(2S)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]-1-oxo-3-phenylpropan-2-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]benzoate is COC(=O)c1ccc(-c2ccc(/C=C3\SC(=S)N([C@@H](Cc4ccccc4)C(=O)NS(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)C3=O)cc2)cc1.
What is the InChIKey of methyl 4-[4-[(Z)-[3-[(2S)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]-1-oxo-3-phenylpropan-2-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]benzoate?
The InChIKey is ZQZMIHSCFJTHMT-RBAUZFLXSA-N. The full InChI is InChI=1S/C33H24ClN3O8S3/c1-45-32(40)24-13-11-23(12-14-24)22-9-7-21(8-10-22)18-29-31(39)36(33(46)47-29)28(17-20-5-3-2-4-6-20)30(38)35-48(43,44)25-15-16-26(34)27(19-25)37(41)42/h2-16,18-19,28H,17H2,1H3,(H,35,38)/b29-18-/t28-/m0/s1.
What are the key properties of methyl 4-[4-[(Z)-[3-[(2S)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]-1-oxo-3-phenylpropan-2-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]benzoate?
methyl 4-[4-[(Z)-[3-[(2S)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]-1-oxo-3-phenylpropan-2-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]benzoate has a molecular weight of 722.22 g/mol, XLogP of 6.02, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(Z)-[3-[(2S)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]-1-oxo-3-phenylpropan-2-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]benzoate is sourced from PubChem (CID 118728689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).