methyl (2E)-2-[(2Z)-2-[[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

C20H15N5O4S2 — CID 172926985

IUPACmethyl (2E)-2-[(2Z)-2-[[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2ccc(OCc3ccc4nsnc4c3)cc2)NC1=O
InChIInChI=1S/C20H15N5O4S2/c1-28-18(26)9-17-19(27)22-20(30-17)23-21-10-12-2-5-14(6-3-12)29-11-13-4-7-15-16(8-13)25-31-24-15/h2-10H,11H2,1H3,(H,22,23,27)/b17-9+,21-10?
InChIKeyYROLBXRADNSAJS-XMJFUWNOSA-N
MW453.51 g/mol
LogP2.88
Rot. Bonds6

About methyl (2E)-2-[(2Z)-2-[[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

methyl (2E)-2-[(2Z)-2-[[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 172926985) has the molecular formula C20H15N5O4S2 and a molecular weight of 453.51 g/mol. Its IUPAC name is methyl (2E)-2-[(2Z)-2-[[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2Z)-2-[[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID172926985
Molecular FormulaC20H15N5O4S2
Molecular Weight453.51 g/mol
Exact Mass453.06
IUPAC Namemethyl (2E)-2-[(2Z)-2-[[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2ccc(OCc3ccc4nsnc4c3)cc2)NC1=O
InChIInChI=1S/C20H15N5O4S2/c1-28-18(26)9-17-19(27)22-20(30-17)23-21-10-12-2-5-14(6-3-12)29-11-13-4-7-15-16(8-13)25-31-24-15/h2-10H,11H2,1H3,(H,22,23,27)/b17-9+,21-10?
InChIKeyYROLBXRADNSAJS-XMJFUWNOSA-N
XLogP2.88
TPSA115.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2E)-2-[(2Z)-2-[[4-(3-methoxypropoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925614
methyl (2E)-2-[(2Z)-2-[[4-(2,2-difluoroethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926542
methyl (2E)-2-[(2Z)-2-[[4-(methylsulfonylmethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926557
methyl (2E)-2-[(2Z)-2-[[4-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925896
methyl 2-[(2E)-2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 135850050
methyl (2E)-2-[(2Z)-2-[[4-[(2,3-difluorophenoxy)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925063
methyl (2E)-2-[(2Z)-2-[[4-(4-methylphenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924709
methyl (2E)-2-[(2Z)-2-[[2-[(3,4-difluorophenyl)methoxy]-4-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925066
methyl (2Z)-2-[2-[(Z)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 136792498
methyl (2E)-2-[(2Z)-2-[[4-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926029
methyl (2E)-2-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924369
methyl (2E)-2-[(2Z)-2-[[4-(bromomethyl)-2-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172927129

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2Z)-2-[[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2Z)-2-[[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 172926985) is methyl (2E)-2-[(2Z)-2-[[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2Z)-2-[[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2Z)-2-[[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1/S/C(=N\N=Cc2ccc(OCc3ccc4nsnc4c3)cc2)NC1=O.
What is the InChIKey of methyl (2E)-2-[(2Z)-2-[[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is YROLBXRADNSAJS-XMJFUWNOSA-N. The full InChI is InChI=1S/C20H15N5O4S2/c1-28-18(26)9-17-19(27)22-20(30-17)23-21-10-12-2-5-14(6-3-12)29-11-13-4-7-15-16(8-13)25-31-24-15/h2-10H,11H2,1H3,(H,22,23,27)/b17-9+,21-10?.
What are the key properties of methyl (2E)-2-[(2Z)-2-[[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2E)-2-[(2Z)-2-[[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 453.51 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2Z)-2-[[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 172926985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).