(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

C33H30N2O4S3 — CID 143810647

IUPAC(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
SMILESCc1ccc(S(=O)(=O)NC(=O)[C@H](Cc2ccccc2)N2C(=O)/C(=C/C3=CC=C(c4ccccc4)C(C)C3)SC2=S)cc1
InChIInChI=1S/C33H30N2O4S3/c1-22-13-16-27(17-14-22)42(38,39)34-31(36)29(20-24-9-5-3-6-10-24)35-32(37)30(41-33(35)40)21-25-15-18-28(23(2)19-25)26-11-7-4-8-12-26/h3-18,21,23,29H,19-20H2,1-2H3,(H,34,36)/b30-21-/t23?,29-/m0/s1
InChIKeyLSQNVFZIMKBXTG-TZNZNGOISA-N
MW614.81 g/mol
LogP6.21
Rot. Bonds8

About (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

(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 (PubChem CID 143810647) has the molecular formula C33H30N2O4S3 and a molecular weight of 614.81 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143810647
Molecular FormulaC33H30N2O4S3
Molecular Weight614.81 g/mol
Exact Mass614.14
IUPAC Name(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
SMILESCc1ccc(S(=O)(=O)NC(=O)[C@H](Cc2ccccc2)N2C(=O)/C(=C/C3=CC=C(c4ccccc4)C(C)C3)SC2=S)cc1
InChIInChI=1S/C33H30N2O4S3/c1-22-13-16-27(17-14-22)42(38,39)34-31(36)29(20-24-9-5-3-6-10-24)35-32(37)30(41-33(35)40)21-25-15-18-28(23(2)19-25)26-11-7-4-8-12-26/h3-18,21,23,29H,19-20H2,1-2H3,(H,34,36)/b30-21-/t23?,29-/m0/s1
InChIKeyLSQNVFZIMKBXTG-TZNZNGOISA-N
XLogP6.21
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.81
LogP ≤ 56.21
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)-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(S(=O)(=O)NC(=O)[C@H](Cc2ccccc2)N2C(=O)/C(=C/C3=CC=C(c4ccccc4)C(C)C3)SC2=S)cc1.
What is the InChIKey of (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?
The InChIKey is LSQNVFZIMKBXTG-TZNZNGOISA-N. The full InChI is InChI=1S/C33H30N2O4S3/c1-22-13-16-27(17-14-22)42(38,39)34-31(36)29(20-24-9-5-3-6-10-24)35-32(37)30(41-33(35)40)21-25-15-18-28(23(2)19-25)26-11-7-4-8-12-26/h3-18,21,23,29H,19-20H2,1-2H3,(H,34,36)/b30-21-/t23?,29-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 614.81 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143810647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).