(2S)-N-(4-methylphenyl)sulfonyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide

C32H26N2O4S3 — CID 42601456

IUPAC(2S)-N-(4-methylphenyl)sulfonyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)NC(=O)[C@H](Cc2ccccc2)N2C(=O)/C(=C/c3ccc(-c4ccccc4)cc3)SC2=S)cc1
InChIInChI=1S/C32H26N2O4S3/c1-22-12-18-27(19-13-22)41(37,38)33-30(35)28(20-23-8-4-2-5-9-23)34-31(36)29(40-32(34)39)21-24-14-16-26(17-15-24)25-10-6-3-7-11-25/h2-19,21,28H,20H2,1H3,(H,33,35)/b29-21-/t28-/m0/s1
InChIKeyMBJDUEXPIYPSAL-FQDLFVGUSA-N
MW598.77 g/mol
LogP5.98
Rot. Bonds8

About (2S)-N-(4-methylphenyl)sulfonyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide

(2S)-N-(4-methylphenyl)sulfonyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide (PubChem CID 42601456) has the molecular formula C32H26N2O4S3 and a molecular weight of 598.77 g/mol. Its IUPAC name is (2S)-N-(4-methylphenyl)sulfonyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-(4-methylphenyl)sulfonyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide
PubChem CID42601456
Molecular FormulaC32H26N2O4S3
Molecular Weight598.77 g/mol
Exact Mass598.11
IUPAC Name(2S)-N-(4-methylphenyl)sulfonyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)NC(=O)[C@H](Cc2ccccc2)N2C(=O)/C(=C/c3ccc(-c4ccccc4)cc3)SC2=S)cc1
InChIInChI=1S/C32H26N2O4S3/c1-22-12-18-27(19-13-22)41(37,38)33-30(35)28(20-23-8-4-2-5-9-23)34-31(36)29(40-32(34)39)21-24-14-16-26(17-15-24)25-10-6-3-7-11-25/h2-19,21,28H,20H2,1H3,(H,33,35)/b29-21-/t28-/m0/s1
InChIKeyMBJDUEXPIYPSAL-FQDLFVGUSA-N
XLogP5.98
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.77
LogP ≤ 55.98
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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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-methylphenyl)sulfonyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide?
The IUPAC name of (2S)-N-(4-methylphenyl)sulfonyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide (CID 42601456) is (2S)-N-(4-methylphenyl)sulfonyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-(4-methylphenyl)sulfonyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-(4-methylphenyl)sulfonyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide is Cc1ccc(S(=O)(=O)NC(=O)[C@H](Cc2ccccc2)N2C(=O)/C(=C/c3ccc(-c4ccccc4)cc3)SC2=S)cc1.
What is the InChIKey of (2S)-N-(4-methylphenyl)sulfonyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide?
The InChIKey is MBJDUEXPIYPSAL-FQDLFVGUSA-N. The full InChI is InChI=1S/C32H26N2O4S3/c1-22-12-18-27(19-13-22)41(37,38)33-30(35)28(20-23-8-4-2-5-9-23)34-31(36)29(40-32(34)39)21-24-14-16-26(17-15-24)25-10-6-3-7-11-25/h2-19,21,28H,20H2,1H3,(H,33,35)/b29-21-/t28-/m0/s1.
What are the key properties of (2S)-N-(4-methylphenyl)sulfonyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide?
(2S)-N-(4-methylphenyl)sulfonyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide has a molecular weight of 598.77 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-methylphenyl)sulfonyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide is sourced from PubChem (CID 42601456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).