N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(tetrazol-1-yl)acetamide

C16H16N6O4S — CID 2459755

IUPACN-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(tetrazol-1-yl)acetamide
SMILESCOc1ccc(/C=C2/SC(=O)N(CCNC(=O)Cn3cnnn3)C2=O)cc1
InChIInChI=1S/C16H16N6O4S/c1-26-12-4-2-11(3-5-12)8-13-15(24)22(16(25)27-13)7-6-17-14(23)9-21-10-18-19-20-21/h2-5,8,10H,6-7,9H2,1H3,(H,17,23)/b13-8+
InChIKeyDVRKSCMBYKLPBJ-MDWZMJQESA-N
MW388.41 g/mol
LogP0.53
Rot. Bonds7

About N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(tetrazol-1-yl)acetamide

N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(tetrazol-1-yl)acetamide (PubChem CID 2459755) has the molecular formula C16H16N6O4S and a molecular weight of 388.41 g/mol. Its IUPAC name is N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(tetrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(tetrazol-1-yl)acetamide
PubChem CID2459755
Molecular FormulaC16H16N6O4S
Molecular Weight388.41 g/mol
Exact Mass388.10
IUPAC NameN-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(tetrazol-1-yl)acetamide
SMILESCOc1ccc(/C=C2/SC(=O)N(CCNC(=O)Cn3cnnn3)C2=O)cc1
InChIInChI=1S/C16H16N6O4S/c1-26-12-4-2-11(3-5-12)8-13-15(24)22(16(25)27-13)7-6-17-14(23)9-21-10-18-19-20-21/h2-5,8,10H,6-7,9H2,1H3,(H,17,23)/b13-8+
InChIKeyDVRKSCMBYKLPBJ-MDWZMJQESA-N
XLogP0.53
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

3-[[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
CID 16632301
N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-thiophen-3-ylacetamide
CID 17391418
2-(3,4-dimethoxyphenyl)-N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 4561311
2-(2-methoxyphenyl)-N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 2640881
N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,2-diphenylacetamide
CID 6255314
2-chloro-N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 7945008
(E)-3-(4-fluorophenyl)-N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]prop-2-enamide
CID 2477560
(E)-3-(4-chlorophenyl)-N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]prop-2-enamide
CID 2386717
N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 5202454
N-[3-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-oxopropyl]furan-2-carboxamide
CID 4238969
2-(4-ethoxyphenoxy)-N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 4029552
2-(2-cyanophenoxy)-N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 2582868

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(tetrazol-1-yl)acetamide?
The IUPAC name of N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(tetrazol-1-yl)acetamide (CID 2459755) is N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(tetrazol-1-yl)acetamide.
What is the SMILES notation for N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(tetrazol-1-yl)acetamide?
The canonical SMILES for N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(tetrazol-1-yl)acetamide is COc1ccc(/C=C2/SC(=O)N(CCNC(=O)Cn3cnnn3)C2=O)cc1.
What is the InChIKey of N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(tetrazol-1-yl)acetamide?
The InChIKey is DVRKSCMBYKLPBJ-MDWZMJQESA-N. The full InChI is InChI=1S/C16H16N6O4S/c1-26-12-4-2-11(3-5-12)8-13-15(24)22(16(25)27-13)7-6-17-14(23)9-21-10-18-19-20-21/h2-5,8,10H,6-7,9H2,1H3,(H,17,23)/b13-8+.
What are the key properties of N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(tetrazol-1-yl)acetamide?
N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(tetrazol-1-yl)acetamide has a molecular weight of 388.41 g/mol, XLogP of 0.53, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(tetrazol-1-yl)acetamide is sourced from PubChem (CID 2459755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).