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

C22H24N2O5S2 — CID 11539867

IUPAC[(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3,4-trimethoxyphenyl)ethylidene]amino] butanoate
SMILESCCCC(=O)O/N=C(\CSc1nc2ccccc2s1)c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C22H24N2O5S2/c1-5-8-19(25)29-24-16(13-30-22-23-15-9-6-7-10-18(15)31-22)14-11-12-17(26-2)21(28-4)20(14)27-3/h6-7,9-12H,5,8,13H2,1-4H3/b24-16+
InChIKeyKKTHWCKOJIQWNW-LFVJCYFKSA-N
MW460.58 g/mol
LogP5.16
Rot. Bonds10

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

[(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3,4-trimethoxyphenyl)ethylidene]amino] butanoate (PubChem CID 11539867) has the molecular formula C22H24N2O5S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is [(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3,4-trimethoxyphenyl)ethylidene]amino] butanoate.

Molecular Properties

Compound Name[(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3,4-trimethoxyphenyl)ethylidene]amino] butanoate
PubChem CID11539867
Molecular FormulaC22H24N2O5S2
Molecular Weight460.58 g/mol
Exact Mass460.11
IUPAC Name[(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3,4-trimethoxyphenyl)ethylidene]amino] butanoate
SMILESCCCC(=O)O/N=C(\CSc1nc2ccccc2s1)c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C22H24N2O5S2/c1-5-8-19(25)29-24-16(13-30-22-23-15-9-6-7-10-18(15)31-22)14-11-12-17(26-2)21(28-4)20(14)27-3/h6-7,9-12H,5,8,13H2,1-4H3/b24-16+
InChIKeyKKTHWCKOJIQWNW-LFVJCYFKSA-N
XLogP5.16
TPSA79.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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] hexanoate
CID 11684557
[(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3,4-trimethoxyphenyl)ethylidene]amino] benzoate
CID 11627367
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
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-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-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 1192736
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-ethylamino]-N-(2-methoxyphenyl)acetamide
CID 38797169
dodecyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 4149721
3-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methoxyphenyl)propanamide
CID 851293
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872

Frequently Asked Questions

What is the IUPAC name of [(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3,4-trimethoxyphenyl)ethylidene]amino] butanoate?
The IUPAC name of [(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3,4-trimethoxyphenyl)ethylidene]amino] butanoate (CID 11539867) is [(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3,4-trimethoxyphenyl)ethylidene]amino] butanoate.
What is the SMILES notation for [(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3,4-trimethoxyphenyl)ethylidene]amino] butanoate?
The canonical SMILES for [(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3,4-trimethoxyphenyl)ethylidene]amino] butanoate is CCCC(=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] butanoate?
The InChIKey is KKTHWCKOJIQWNW-LFVJCYFKSA-N. The full InChI is InChI=1S/C22H24N2O5S2/c1-5-8-19(25)29-24-16(13-30-22-23-15-9-6-7-10-18(15)31-22)14-11-12-17(26-2)21(28-4)20(14)27-3/h6-7,9-12H,5,8,13H2,1-4H3/b24-16+.
What are the key properties of [(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3,4-trimethoxyphenyl)ethylidene]amino] butanoate?
[(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3,4-trimethoxyphenyl)ethylidene]amino] butanoate has a molecular weight of 460.58 g/mol, XLogP of 5.16, 10 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] butanoate is sourced from PubChem (CID 11539867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).