(2S)-N-(benzenesulfonyl)-3-(4-bromophenyl)-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide

C31H23BrN2O4S3 — CID 118728671

IUPAC(2S)-N-(benzenesulfonyl)-3-(4-bromophenyl)-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
SMILESO=C(NS(=O)(=O)c1ccccc1)[C@H](Cc1ccc(Br)cc1)N1C(=O)/C(=C/c2ccc(-c3ccccc3)cc2)SC1=S
InChIInChI=1S/C31H23BrN2O4S3/c32-25-17-13-21(14-18-25)19-27(29(35)33-41(37,38)26-9-5-2-6-10-26)34-30(36)28(40-31(34)39)20-22-11-15-24(16-12-22)23-7-3-1-4-8-23/h1-18,20,27H,19H2,(H,33,35)/b28-20-/t27-/m0/s1
InChIKeyCXRBQDDMZGRFEW-AOOQNHMPSA-N
MW663.64 g/mol
LogP6.43
Rot. Bonds8

About (2S)-N-(benzenesulfonyl)-3-(4-bromophenyl)-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide

(2S)-N-(benzenesulfonyl)-3-(4-bromophenyl)-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (PubChem CID 118728671) has the molecular formula C31H23BrN2O4S3 and a molecular weight of 663.64 g/mol. Its IUPAC name is (2S)-N-(benzenesulfonyl)-3-(4-bromophenyl)-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(benzenesulfonyl)-3-(4-bromophenyl)-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
PubChem CID118728671
Molecular FormulaC31H23BrN2O4S3
Molecular Weight663.64 g/mol
Exact Mass662.00
IUPAC Name(2S)-N-(benzenesulfonyl)-3-(4-bromophenyl)-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
SMILESO=C(NS(=O)(=O)c1ccccc1)[C@H](Cc1ccc(Br)cc1)N1C(=O)/C(=C/c2ccc(-c3ccccc3)cc2)SC1=S
InChIInChI=1S/C31H23BrN2O4S3/c32-25-17-13-21(14-18-25)19-27(29(35)33-41(37,38)26-9-5-2-6-10-26)34-30(36)28(40-31(34)39)20-22-11-15-24(16-12-22)23-7-3-1-4-8-23/h1-18,20,27H,19H2,(H,33,35)/b28-20-/t27-/m0/s1
InChIKeyCXRBQDDMZGRFEW-AOOQNHMPSA-N
XLogP6.43
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.64
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

(2S)-N-(4-methylphenyl)sulfonyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide
CID 42601456
(2S)-N-(benzenesulfonyl)-3-methyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 118728674
(2S,3S)-N-(benzenesulfonyl)-3-methyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanamide
CID 118728675
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
(2S)-N-(benzenesulfonyl)-3-(4-bromophenyl)-2-[(5Z)-5-[[4-(4-nitrophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 118728679
(2S)-N-(benzenesulfonyl)-3-(4-bromophenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 118728680
(2S)-N-(4-chlorophenyl)sulfonyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide
CID 118728684
(2S)-3-(4-bromophenyl)-2-[(5Z)-5-[[4-(4-nitrophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)sulfonylpropanamide
CID 118728696
(2S)-2-[(5Z)-5-[(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)sulfonyl-3-phenylpropanamide
CID 143810647
(2S)-3-(4-bromophenyl)-N-(4-chlorophenyl)sulfonyl-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]propanamide
CID 166522356
(2S)-3-(4-bromophenyl)-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-methylphenyl)sulfonylpropanamide
CID 166522357
(2S)-2-[[2-[5-[[4-(4-methylphenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-methylphenyl)sulfonyl-3-phenylpropanamide
CID 166522361

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(benzenesulfonyl)-3-(4-bromophenyl)-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The IUPAC name of (2S)-N-(benzenesulfonyl)-3-(4-bromophenyl)-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (CID 118728671) is (2S)-N-(benzenesulfonyl)-3-(4-bromophenyl)-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.
What is the SMILES notation for (2S)-N-(benzenesulfonyl)-3-(4-bromophenyl)-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The canonical SMILES for (2S)-N-(benzenesulfonyl)-3-(4-bromophenyl)-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is O=C(NS(=O)(=O)c1ccccc1)[C@H](Cc1ccc(Br)cc1)N1C(=O)/C(=C/c2ccc(-c3ccccc3)cc2)SC1=S.
What is the InChIKey of (2S)-N-(benzenesulfonyl)-3-(4-bromophenyl)-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The InChIKey is CXRBQDDMZGRFEW-AOOQNHMPSA-N. The full InChI is InChI=1S/C31H23BrN2O4S3/c32-25-17-13-21(14-18-25)19-27(29(35)33-41(37,38)26-9-5-2-6-10-26)34-30(36)28(40-31(34)39)20-22-11-15-24(16-12-22)23-7-3-1-4-8-23/h1-18,20,27H,19H2,(H,33,35)/b28-20-/t27-/m0/s1.
What are the key properties of (2S)-N-(benzenesulfonyl)-3-(4-bromophenyl)-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
(2S)-N-(benzenesulfonyl)-3-(4-bromophenyl)-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 663.64 g/mol, XLogP of 6.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(benzenesulfonyl)-3-(4-bromophenyl)-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 118728671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).