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

C25H22N2O5S2 — CID 11627367

IUPAC[(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3,4-trimethoxyphenyl)ethylidene]amino] benzoate
SMILESCOc1ccc(/C(CSc2nc3ccccc3s2)=N/OC(=O)c2ccccc2)c(OC)c1OC
InChIInChI=1S/C25H22N2O5S2/c1-29-20-14-13-17(22(30-2)23(20)31-3)19(27-32-24(28)16-9-5-4-6-10-16)15-33-25-26-18-11-7-8-12-21(18)34-25/h4-14H,15H2,1-3H3/b27-19+
InChIKeyXRBDZWHFTZCTHW-ZXVVBBHZSA-N
MW494.59 g/mol
LogP5.68
Rot. Bonds9

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

[(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3,4-trimethoxyphenyl)ethylidene]amino] benzoate (PubChem CID 11627367) has the molecular formula C25H22N2O5S2 and a molecular weight of 494.59 g/mol. Its IUPAC name is [(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3,4-trimethoxyphenyl)ethylidene]amino] benzoate.

Molecular Properties

Compound Name[(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3,4-trimethoxyphenyl)ethylidene]amino] benzoate
PubChem CID11627367
Molecular FormulaC25H22N2O5S2
Molecular Weight494.59 g/mol
Exact Mass494.10
IUPAC Name[(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3,4-trimethoxyphenyl)ethylidene]amino] benzoate
SMILESCOc1ccc(/C(CSc2nc3ccccc3s2)=N/OC(=O)c2ccccc2)c(OC)c1OC
InChIInChI=1S/C25H22N2O5S2/c1-29-20-14-13-17(22(30-2)23(20)31-3)19(27-32-24(28)16-9-5-4-6-10-16)15-33-25-26-18-11-7-8-12-21(18)34-25/h4-14H,15H2,1-3H3/b27-19+
InChIKeyXRBDZWHFTZCTHW-ZXVVBBHZSA-N
XLogP5.68
TPSA79.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.59
LogP ≤ 55.68
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] butanoate
CID 11539867
[(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3,4-trimethoxyphenyl)ethylidene]amino] hexanoate
CID 11684557
[(Z)-[1-amino-2-(1,3-benzothiazol-2-ylsulfanyl)ethylidene]amino] 4-methylbenzoate
CID 28886287
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]acetamide
CID 5438923
[5-[(Z)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 6174951
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(2-chloro-3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 110511720
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide
CID 6864675
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-(3-bromo-4-methoxyphenyl)acetamide
CID 3588623
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
methyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-methoxybenzoate
CID 46184555
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] benzoate?
The IUPAC name of [(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3,4-trimethoxyphenyl)ethylidene]amino] benzoate (CID 11627367) is [(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3,4-trimethoxyphenyl)ethylidene]amino] benzoate.
What is the SMILES notation for [(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3,4-trimethoxyphenyl)ethylidene]amino] benzoate?
The canonical SMILES for [(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3,4-trimethoxyphenyl)ethylidene]amino] benzoate is COc1ccc(/C(CSc2nc3ccccc3s2)=N/OC(=O)c2ccccc2)c(OC)c1OC.
What is the InChIKey of [(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3,4-trimethoxyphenyl)ethylidene]amino] benzoate?
The InChIKey is XRBDZWHFTZCTHW-ZXVVBBHZSA-N. The full InChI is InChI=1S/C25H22N2O5S2/c1-29-20-14-13-17(22(30-2)23(20)31-3)19(27-32-24(28)16-9-5-4-6-10-16)15-33-25-26-18-11-7-8-12-21(18)34-25/h4-14H,15H2,1-3H3/b27-19+.
What are the key properties of [(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3,4-trimethoxyphenyl)ethylidene]amino] benzoate?
[(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3,4-trimethoxyphenyl)ethylidene]amino] benzoate has a molecular weight of 494.59 g/mol, XLogP of 5.68, 9 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] benzoate is sourced from PubChem (CID 11627367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).