N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide

C20H22N4O3S3 — CID 6201746

IUPACN-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
SMILESCCCCc1nnc(NC(=O)CN2C(=O)/C(=C/c3ccc(OCC)cc3)SC2=S)s1
InChIInChI=1S/C20H22N4O3S3/c1-3-5-6-17-22-23-19(30-17)21-16(25)12-24-18(26)15(29-20(24)28)11-13-7-9-14(10-8-13)27-4-2/h7-11H,3-6,12H2,1-2H3,(H,21,23,25)/b15-11-
InChIKeyIGMODCJUJJWIAQ-PTNGSMBKSA-N
MW462.62 g/mol
LogP4.12
Rot. Bonds9

About N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide

N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide (PubChem CID 6201746) has the molecular formula C20H22N4O3S3 and a molecular weight of 462.62 g/mol. Its IUPAC name is N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
PubChem CID6201746
Molecular FormulaC20H22N4O3S3
Molecular Weight462.62 g/mol
Exact Mass462.09
IUPAC NameN-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
SMILESCCCCc1nnc(NC(=O)CN2C(=O)/C(=C/c3ccc(OCC)cc3)SC2=S)s1
InChIInChI=1S/C20H22N4O3S3/c1-3-5-6-17-22-23-19(30-17)21-16(25)12-24-18(26)15(29-20(24)28)11-13-7-9-14(10-8-13)27-4-2/h7-11H,3-6,12H2,1-2H3,(H,21,23,25)/b15-11-
InChIKeyIGMODCJUJJWIAQ-PTNGSMBKSA-N
XLogP4.12
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 54.12
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'}

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Related Compounds

2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(5-butyl-1,3,4-thiadiazol-2-yl)acetamide
CID 2872859
N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 6391593
2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 6201661
N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 4756970
N-(4-bromophenyl)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 6201700
N-tert-butyl-2-[(5E)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 34886604
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 6203524
2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylacetamide
CID 6201731
2-[(5E)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 7344222
2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 4757990
2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methoxyphenyl)acetamide
CID 6201667
2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 6201751

Frequently Asked Questions

What is the IUPAC name of N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide (CID 6201746) is N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide is CCCCc1nnc(NC(=O)CN2C(=O)/C(=C/c3ccc(OCC)cc3)SC2=S)s1.
What is the InChIKey of N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is IGMODCJUJJWIAQ-PTNGSMBKSA-N. The full InChI is InChI=1S/C20H22N4O3S3/c1-3-5-6-17-22-23-19(30-17)21-16(25)12-24-18(26)15(29-20(24)28)11-13-7-9-14(10-8-13)27-4-2/h7-11H,3-6,12H2,1-2H3,(H,21,23,25)/b15-11-.
What are the key properties of N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 462.62 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 6201746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).