N-[2-[(5Z)-5-[1-(4-hexylphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylsulfonyl]benzamide

C26H30N2O4S3 — CID 139939363

IUPACN-[2-[(5Z)-5-[1-(4-hexylphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylsulfonyl]benzamide
SMILESCCCCCCc1ccc(/C(C)=C2\SC(=S)N(CCS(=O)(=O)NC(=O)c3ccccc3)C2=O)cc1
InChIInChI=1S/C26H30N2O4S3/c1-3-4-5-7-10-20-13-15-21(16-14-20)19(2)23-25(30)28(26(33)34-23)17-18-35(31,32)27-24(29)22-11-8-6-9-12-22/h6,8-9,11-16H,3-5,7,10,17-18H2,1-2H3,(H,27,29)/b23-19-
InChIKeyLCBCDDBHTGZVDU-NMWGTECJSA-N
MW530.74 g/mol
LogP5.16
Rot. Bonds11

About N-[2-[(5Z)-5-[1-(4-hexylphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylsulfonyl]benzamide

N-[2-[(5Z)-5-[1-(4-hexylphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylsulfonyl]benzamide (PubChem CID 139939363) has the molecular formula C26H30N2O4S3 and a molecular weight of 530.74 g/mol. Its IUPAC name is N-[2-[(5Z)-5-[1-(4-hexylphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylsulfonyl]benzamide.

Molecular Properties

Compound NameN-[2-[(5Z)-5-[1-(4-hexylphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylsulfonyl]benzamide
PubChem CID139939363
Molecular FormulaC26H30N2O4S3
Molecular Weight530.74 g/mol
Exact Mass530.14
IUPAC NameN-[2-[(5Z)-5-[1-(4-hexylphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylsulfonyl]benzamide
SMILESCCCCCCc1ccc(/C(C)=C2\SC(=S)N(CCS(=O)(=O)NC(=O)c3ccccc3)C2=O)cc1
InChIInChI=1S/C26H30N2O4S3/c1-3-4-5-7-10-20-13-15-21(16-14-20)19(2)23-25(30)28(26(33)34-23)17-18-35(31,32)27-24(29)22-11-8-6-9-12-22/h6,8-9,11-16H,3-5,7,10,17-18H2,1-2H3,(H,27,29)/b23-19-
InChIKeyLCBCDDBHTGZVDU-NMWGTECJSA-N
XLogP5.16
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.74
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 N-[2-[(5Z)-5-[1-(4-hexylphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylsulfonyl]benzamide?
The IUPAC name of N-[2-[(5Z)-5-[1-(4-hexylphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylsulfonyl]benzamide (CID 139939363) is N-[2-[(5Z)-5-[1-(4-hexylphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylsulfonyl]benzamide.
What is the SMILES notation for N-[2-[(5Z)-5-[1-(4-hexylphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylsulfonyl]benzamide?
The canonical SMILES for N-[2-[(5Z)-5-[1-(4-hexylphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylsulfonyl]benzamide is CCCCCCc1ccc(/C(C)=C2\SC(=S)N(CCS(=O)(=O)NC(=O)c3ccccc3)C2=O)cc1.
What is the InChIKey of N-[2-[(5Z)-5-[1-(4-hexylphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylsulfonyl]benzamide?
The InChIKey is LCBCDDBHTGZVDU-NMWGTECJSA-N. The full InChI is InChI=1S/C26H30N2O4S3/c1-3-4-5-7-10-20-13-15-21(16-14-20)19(2)23-25(30)28(26(33)34-23)17-18-35(31,32)27-24(29)22-11-8-6-9-12-22/h6,8-9,11-16H,3-5,7,10,17-18H2,1-2H3,(H,27,29)/b23-19-.
What are the key properties of N-[2-[(5Z)-5-[1-(4-hexylphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylsulfonyl]benzamide?
N-[2-[(5Z)-5-[1-(4-hexylphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylsulfonyl]benzamide has a molecular weight of 530.74 g/mol, XLogP of 5.16, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5Z)-5-[1-(4-hexylphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylsulfonyl]benzamide is sourced from PubChem (CID 139939363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).