[(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3,4-trimethoxyphenyl)ethylidene]amino] hexanoate

C24H28N2O5S2 — CID 11684557

IUPAC[(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3,4-trimethoxyphenyl)ethylidene]amino] hexanoate
SMILESCCCCCC(=O)O/N=C(\CSc1nc2ccccc2s1)c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C24H28N2O5S2/c1-5-6-7-12-21(27)31-26-18(15-32-24-25-17-10-8-9-11-20(17)33-24)16-13-14-19(28-2)23(30-4)22(16)29-3/h8-11,13-14H,5-7,12,15H2,1-4H3/b26-18+
InChIKeyMAPSDRYVBAPQKO-NLRVBDNBSA-N
MW488.63 g/mol
LogP5.94
Rot. Bonds12

About [(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3,4-trimethoxyphenyl)ethylidene]amino] hexanoate

[(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3,4-trimethoxyphenyl)ethylidene]amino] hexanoate (PubChem CID 11684557) has the molecular formula C24H28N2O5S2 and a molecular weight of 488.63 g/mol. Its IUPAC name is [(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3,4-trimethoxyphenyl)ethylidene]amino] hexanoate.

Molecular Properties

Compound Name[(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3,4-trimethoxyphenyl)ethylidene]amino] hexanoate
PubChem CID11684557
Molecular FormulaC24H28N2O5S2
Molecular Weight488.63 g/mol
Exact Mass488.14
IUPAC Name[(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3,4-trimethoxyphenyl)ethylidene]amino] hexanoate
SMILESCCCCCC(=O)O/N=C(\CSc1nc2ccccc2s1)c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C24H28N2O5S2/c1-5-6-7-12-21(27)31-26-18(15-32-24-25-17-10-8-9-11-20(17)33-24)16-13-14-19(28-2)23(30-4)22(16)29-3/h8-11,13-14H,5-7,12,15H2,1-4H3/b26-18+
InChIKeyMAPSDRYVBAPQKO-NLRVBDNBSA-N
XLogP5.94
TPSA79.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3,4-trimethoxyphenyl)ethylidene]amino] butanoate
CID 11539867
[(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3,4-trimethoxyphenyl)ethylidene]amino] benzoate
CID 11627367
dodecyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 4149721
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]acetamide
CID 5438923
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(2-chloro-3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 110511720
[1-(1,4,5,8-tetramethoxynaphthalen-2-yl)propylideneamino] decanoate
CID 142629384
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-(3,4-dimethoxyphenyl)methyl]acetamide
CID 3547444
2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;octadecanoic acid
CID 174976194
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide
CID 6864675
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-bromo-4-methoxyphenyl)acetamide
CID 3588623
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-butoxyphenyl)acetamide
CID 3108323
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 1192736

Frequently Asked Questions

What is the IUPAC name of [(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3,4-trimethoxyphenyl)ethylidene]amino] hexanoate?
The IUPAC name of [(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3,4-trimethoxyphenyl)ethylidene]amino] hexanoate (CID 11684557) is [(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3,4-trimethoxyphenyl)ethylidene]amino] hexanoate.
What is the SMILES notation for [(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3,4-trimethoxyphenyl)ethylidene]amino] hexanoate?
The canonical SMILES for [(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3,4-trimethoxyphenyl)ethylidene]amino] hexanoate is CCCCCC(=O)O/N=C(\CSc1nc2ccccc2s1)c1ccc(OC)c(OC)c1OC.
What is the InChIKey of [(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3,4-trimethoxyphenyl)ethylidene]amino] hexanoate?
The InChIKey is MAPSDRYVBAPQKO-NLRVBDNBSA-N. The full InChI is InChI=1S/C24H28N2O5S2/c1-5-6-7-12-21(27)31-26-18(15-32-24-25-17-10-8-9-11-20(17)33-24)16-13-14-19(28-2)23(30-4)22(16)29-3/h8-11,13-14H,5-7,12,15H2,1-4H3/b26-18+.
What are the key properties of [(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3,4-trimethoxyphenyl)ethylidene]amino] hexanoate?
[(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3,4-trimethoxyphenyl)ethylidene]amino] hexanoate has a molecular weight of 488.63 g/mol, XLogP of 5.94, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3,4-trimethoxyphenyl)ethylidene]amino] hexanoate is sourced from PubChem (CID 11684557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).