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

C21H18N4O5S2 — CID 35581452

IUPAC[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-ethoxyphenyl] 2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate
SMILESCCOc1cc(/C=N\Nc2nc3ccccc3s2)ccc1OC(=O)C[C@@H]1SC(=O)NC1=O
InChIInChI=1S/C21H18N4O5S2/c1-2-29-15-9-12(11-22-25-20-23-13-5-3-4-6-16(13)31-20)7-8-14(15)30-18(26)10-17-19(27)24-21(28)32-17/h3-9,11,17H,2,10H2,1H3,(H,23,25)(H,24,27,28)/b22-11-/t17-/m0/s1
InChIKeyGTOZDWJBFDBPIP-SXOHWRJOSA-N
MW470.53 g/mol
LogP3.79
Rot. Bonds8

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

[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-ethoxyphenyl] 2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate (PubChem CID 35581452) has the molecular formula C21H18N4O5S2 and a molecular weight of 470.53 g/mol. Its IUPAC name is [4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-ethoxyphenyl] 2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate.

Molecular Properties

Compound Name[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-ethoxyphenyl] 2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate
PubChem CID35581452
Molecular FormulaC21H18N4O5S2
Molecular Weight470.53 g/mol
Exact Mass470.07
IUPAC Name[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-ethoxyphenyl] 2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate
SMILESCCOc1cc(/C=N\Nc2nc3ccccc3s2)ccc1OC(=O)C[C@@H]1SC(=O)NC1=O
InChIInChI=1S/C21H18N4O5S2/c1-2-29-15-9-12(11-22-25-20-23-13-5-3-4-6-16(13)31-20)7-8-14(15)30-18(26)10-17-19(27)24-21(28)32-17/h3-9,11,17H,2,10H2,1H3,(H,23,25)(H,24,27,28)/b22-11-/t17-/m0/s1
InChIKeyGTOZDWJBFDBPIP-SXOHWRJOSA-N
XLogP3.79
TPSA118.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.79
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-methoxyphenyl] 2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate
CID 35581458
[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-bromo-4-ethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 110510813
N-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 126225136
ethyl 2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate
CID 6062885
N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 110510809
N-[(Z)-(3,4-diethoxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 110510799
4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-methoxyphenol
CID 135576406
[4-[(4-hydroxyphenyl)iminomethyl]-2-methoxyphenyl] 2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate
CID 1383952
N-[(Z)-(3-methoxy-4-nonoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 110510761
[4-[(4-hydroxyphenyl)iminomethyl]-2-methoxyphenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate
CID 4287692

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-ethoxyphenyl] 2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate?
The IUPAC name of [4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-ethoxyphenyl] 2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate (CID 35581452) is [4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-ethoxyphenyl] 2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate.
What is the SMILES notation for [4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-ethoxyphenyl] 2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate?
The canonical SMILES for [4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-ethoxyphenyl] 2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate is CCOc1cc(/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-ethoxyphenyl] 2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate?
The InChIKey is GTOZDWJBFDBPIP-SXOHWRJOSA-N. The full InChI is InChI=1S/C21H18N4O5S2/c1-2-29-15-9-12(11-22-25-20-23-13-5-3-4-6-16(13)31-20)7-8-14(15)30-18(26)10-17-19(27)24-21(28)32-17/h3-9,11,17H,2,10H2,1H3,(H,23,25)(H,24,27,28)/b22-11-/t17-/m0/s1.
What are the key properties of [4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-ethoxyphenyl] 2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate?
[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-ethoxyphenyl] 2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate has a molecular weight of 470.53 g/mol, XLogP of 3.79, 8 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-ethoxyphenyl] 2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate is sourced from PubChem (CID 35581452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).