[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-methoxyphenyl] 2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate

C20H16N4O5S2 — CID 35581458

IUPAC[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-methoxyphenyl] 2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate
SMILESCOc1cc(/C=N\Nc2nc3ccccc3s2)ccc1OC(=O)C[C@H]1SC(=O)NC1=O
InChIInChI=1S/C20H16N4O5S2/c1-28-14-8-11(10-21-24-19-22-12-4-2-3-5-15(12)30-19)6-7-13(14)29-17(25)9-16-18(26)23-20(27)31-16/h2-8,10,16H,9H2,1H3,(H,22,24)(H,23,26,27)/b21-10-/t16-/m1/s1
InChIKeyKDKTYXJSMUCYRC-LIQPLZLLSA-N
MW456.51 g/mol
LogP3.40
Rot. Bonds7

About [4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-methoxyphenyl] 2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate

[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-methoxyphenyl] 2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate (PubChem CID 35581458) has the molecular formula C20H16N4O5S2 and a molecular weight of 456.51 g/mol. Its IUPAC name is [4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-methoxyphenyl] 2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate.

Molecular Properties

Compound Name[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-methoxyphenyl] 2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate
PubChem CID35581458
Molecular FormulaC20H16N4O5S2
Molecular Weight456.51 g/mol
Exact Mass456.06
IUPAC Name[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-methoxyphenyl] 2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate
SMILESCOc1cc(/C=N\Nc2nc3ccccc3s2)ccc1OC(=O)C[C@H]1SC(=O)NC1=O
InChIInChI=1S/C20H16N4O5S2/c1-28-14-8-11(10-21-24-19-22-12-4-2-3-5-15(12)30-19)6-7-13(14)29-17(25)9-16-18(26)23-20(27)31-16/h2-8,10,16H,9H2,1H3,(H,22,24)(H,23,26,27)/b21-10-/t16-/m1/s1
InChIKeyKDKTYXJSMUCYRC-LIQPLZLLSA-N
XLogP3.40
TPSA118.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-ethoxyphenyl] 2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate
CID 35581452
[4-[(Z)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate
CID 7902575
[4-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate
CID 3479448
N-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 110510775
[4-[(4-hydroxyphenyl)iminomethyl]-2-methoxyphenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate
CID 4287692
[4-[(4-hydroxyphenyl)iminomethyl]-2-methoxyphenyl] 2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate
CID 1383952
4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-methoxyphenol
CID 135576406
N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 3117869
N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 94845074
N-[(Z)-(3-methoxy-4-nonoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 110510761
[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate
CID 16627395
N-[(E)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 5334769

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-methoxyphenyl] 2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate?
The IUPAC name of [4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-methoxyphenyl] 2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate (CID 35581458) is [4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-methoxyphenyl] 2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate.
What is the SMILES notation for [4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-methoxyphenyl] 2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate?
The canonical SMILES for [4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-methoxyphenyl] 2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate is COc1cc(/C=N\Nc2nc3ccccc3s2)ccc1OC(=O)C[C@H]1SC(=O)NC1=O.
What is the InChIKey of [4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-methoxyphenyl] 2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate?
The InChIKey is KDKTYXJSMUCYRC-LIQPLZLLSA-N. The full InChI is InChI=1S/C20H16N4O5S2/c1-28-14-8-11(10-21-24-19-22-12-4-2-3-5-15(12)30-19)6-7-13(14)29-17(25)9-16-18(26)23-20(27)31-16/h2-8,10,16H,9H2,1H3,(H,22,24)(H,23,26,27)/b21-10-/t16-/m1/s1.
What are the key properties of [4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-methoxyphenyl] 2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate?
[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-methoxyphenyl] 2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate has a molecular weight of 456.51 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-methoxyphenyl] 2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate is sourced from PubChem (CID 35581458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).