methyl 4-[4-[(Z)-[3-[(2S)-1-(benzenesulfonamido)-3-(4-bromophenyl)-1-oxopropan-2-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]benzoate

C33H25BrN2O6S3 — CID 118728678

IUPACmethyl 4-[4-[(Z)-[3-[(2S)-1-(benzenesulfonamido)-3-(4-bromophenyl)-1-oxopropan-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](Cc4ccc(Br)cc4)C(=O)NS(=O)(=O)c4ccccc4)C3=O)cc2)cc1
InChIInChI=1S/C33H25BrN2O6S3/c1-42-32(39)25-15-13-24(14-16-25)23-11-7-22(8-12-23)20-29-31(38)36(33(43)44-29)28(19-21-9-17-26(34)18-10-21)30(37)35-45(40,41)27-5-3-2-4-6-27/h2-18,20,28H,19H2,1H3,(H,35,37)/b29-20-/t28-/m0/s1
InChIKeyILOVQOYZWXOETN-KFTIAJENSA-N
MW721.68 g/mol
LogP6.22
Rot. Bonds9

About methyl 4-[4-[(Z)-[3-[(2S)-1-(benzenesulfonamido)-3-(4-bromophenyl)-1-oxopropan-2-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]benzoate

methyl 4-[4-[(Z)-[3-[(2S)-1-(benzenesulfonamido)-3-(4-bromophenyl)-1-oxopropan-2-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]benzoate (PubChem CID 118728678) has the molecular formula C33H25BrN2O6S3 and a molecular weight of 721.68 g/mol. Its IUPAC name is methyl 4-[4-[(Z)-[3-[(2S)-1-(benzenesulfonamido)-3-(4-bromophenyl)-1-oxopropan-2-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[(Z)-[3-[(2S)-1-(benzenesulfonamido)-3-(4-bromophenyl)-1-oxopropan-2-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]benzoate
PubChem CID118728678
Molecular FormulaC33H25BrN2O6S3
Molecular Weight721.68 g/mol
Exact Mass720.01
IUPAC Namemethyl 4-[4-[(Z)-[3-[(2S)-1-(benzenesulfonamido)-3-(4-bromophenyl)-1-oxopropan-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](Cc4ccc(Br)cc4)C(=O)NS(=O)(=O)c4ccccc4)C3=O)cc2)cc1
InChIInChI=1S/C33H25BrN2O6S3/c1-42-32(39)25-15-13-24(14-16-25)23-11-7-22(8-12-23)20-29-31(38)36(33(43)44-29)28(19-21-9-17-26(34)18-10-21)30(37)35-45(40,41)27-5-3-2-4-6-27/h2-18,20,28H,19H2,1H3,(H,35,37)/b29-20-/t28-/m0/s1
InChIKeyILOVQOYZWXOETN-KFTIAJENSA-N
XLogP6.22
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.68
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-[4-[(Z)-[3-[(2S)-1-(benzenesulfonamido)-3-(4-bromophenyl)-1-oxopropan-2-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(Z)-[3-[(2S)-1-(benzenesulfonamido)-3-(4-bromophenyl)-1-oxopropan-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-(benzenesulfonamido)-3-(4-bromophenyl)-1-oxopropan-2-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]benzoate (CID 118728678) is methyl 4-[4-[(Z)-[3-[(2S)-1-(benzenesulfonamido)-3-(4-bromophenyl)-1-oxopropan-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-(benzenesulfonamido)-3-(4-bromophenyl)-1-oxopropan-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-(benzenesulfonamido)-3-(4-bromophenyl)-1-oxopropan-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](Cc4ccc(Br)cc4)C(=O)NS(=O)(=O)c4ccccc4)C3=O)cc2)cc1.
What is the InChIKey of methyl 4-[4-[(Z)-[3-[(2S)-1-(benzenesulfonamido)-3-(4-bromophenyl)-1-oxopropan-2-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]benzoate?
The InChIKey is ILOVQOYZWXOETN-KFTIAJENSA-N. The full InChI is InChI=1S/C33H25BrN2O6S3/c1-42-32(39)25-15-13-24(14-16-25)23-11-7-22(8-12-23)20-29-31(38)36(33(43)44-29)28(19-21-9-17-26(34)18-10-21)30(37)35-45(40,41)27-5-3-2-4-6-27/h2-18,20,28H,19H2,1H3,(H,35,37)/b29-20-/t28-/m0/s1.
What are the key properties of methyl 4-[4-[(Z)-[3-[(2S)-1-(benzenesulfonamido)-3-(4-bromophenyl)-1-oxopropan-2-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]benzoate?
methyl 4-[4-[(Z)-[3-[(2S)-1-(benzenesulfonamido)-3-(4-bromophenyl)-1-oxopropan-2-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]benzoate has a molecular weight of 721.68 g/mol, XLogP of 6.22, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(Z)-[3-[(2S)-1-(benzenesulfonamido)-3-(4-bromophenyl)-1-oxopropan-2-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]benzoate is sourced from PubChem (CID 118728678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).