[4-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate

C21H15N3O4S2 — CID 46300959

IUPAC[4-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
SMILESO=C(CSc1nc2ccccc2s1)N/N=C/c1ccc(OC(=O)c2ccco2)cc1
InChIInChI=1S/C21H15N3O4S2/c25-19(13-29-21-23-16-4-1-2-6-18(16)30-21)24-22-12-14-7-9-15(10-8-14)28-20(26)17-5-3-11-27-17/h1-12H,13H2,(H,24,25)/b22-12+
InChIKeyHRKMVNCHPDRWFH-WSDLNYQXSA-N
MW437.50 g/mol
LogP4.35
Rot. Bonds7

About [4-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate

[4-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate (PubChem CID 46300959) has the molecular formula C21H15N3O4S2 and a molecular weight of 437.50 g/mol. Its IUPAC name is [4-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[4-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
PubChem CID46300959
Molecular FormulaC21H15N3O4S2
Molecular Weight437.50 g/mol
Exact Mass437.05
IUPAC Name[4-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
SMILESO=C(CSc1nc2ccccc2s1)N/N=C/c1ccc(OC(=O)c2ccco2)cc1
InChIInChI=1S/C21H15N3O4S2/c25-19(13-29-21-23-16-4-1-2-6-18(16)30-21)24-22-12-14-7-9-15(10-8-14)28-20(26)17-5-3-11-27-17/h1-12H,13H2,(H,24,25)/b22-12+
InChIKeyHRKMVNCHPDRWFH-WSDLNYQXSA-N
XLogP4.35
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-N-(furan-2-ylmethylideneamino)acetamide
CID 687735
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-ethoxyphenyl)methylideneamino]acetamide
CID 1388068
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 6872909
4-[(Z)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoic acid
CID 5435376
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-naphthalen-2-ylmethylideneamino]acetamide
CID 5436402
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 46300731
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 1386193
[3-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6872767
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]acetamide
CID 6866182
[3-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 6872642
[5-[(Z)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 6174951
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide
CID 6864675

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The IUPAC name of [4-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate (CID 46300959) is [4-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [4-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The canonical SMILES for [4-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate is O=C(CSc1nc2ccccc2s1)N/N=C/c1ccc(OC(=O)c2ccco2)cc1.
What is the InChIKey of [4-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The InChIKey is HRKMVNCHPDRWFH-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H15N3O4S2/c25-19(13-29-21-23-16-4-1-2-6-18(16)30-21)24-22-12-14-7-9-15(10-8-14)28-20(26)17-5-3-11-27-17/h1-12H,13H2,(H,24,25)/b22-12+.
What are the key properties of [4-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
[4-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate has a molecular weight of 437.50 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 46300959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).