2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]acetamide

C19H18ClN3O3S2 — CID 1001675

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]acetamide
SMILESCCOc1c(Cl)cc(C=NNC(=O)CSc2nc3ccccc3s2)cc1OC
InChIInChI=1S/C19H18ClN3O3S2/c1-3-26-18-13(20)8-12(9-15(18)25-2)10-21-23-17(24)11-27-19-22-14-6-4-5-7-16(14)28-19/h4-10H,3,11H2,1-2H3,(H,23,24)
InChIKeyPCTMWISHYFQECK-UHFFFAOYSA-N
MW435.96 g/mol
LogP4.60
Rot. Bonds8

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]acetamide (PubChem CID 1001675) has the molecular formula C19H18ClN3O3S2 and a molecular weight of 435.96 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]acetamide
PubChem CID1001675
Molecular FormulaC19H18ClN3O3S2
Molecular Weight435.96 g/mol
Exact Mass435.05
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]acetamide
SMILESCCOc1c(Cl)cc(C=NNC(=O)CSc2nc3ccccc3s2)cc1OC
InChIInChI=1S/C19H18ClN3O3S2/c1-3-26-18-13(20)8-12(9-15(18)25-2)10-21-23-17(24)11-27-19-22-14-6-4-5-7-16(14)28-19/h4-10H,3,11H2,1-2H3,(H,23,24)
InChIKeyPCTMWISHYFQECK-UHFFFAOYSA-N
XLogP4.60
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.96
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]acetamide
CID 3933177
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]acetamide
CID 135640948
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-ethoxyphenyl)methylideneamino]acetamide
CID 1388068
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(2-chloro-3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 110511720
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]acetamide
CID 8979484
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide
CID 6864675
[5-[(Z)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 6174951
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]acetamide
CID 5438923
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-naphthalen-2-ylmethylideneamino]acetamide
CID 5436402
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3-butoxyphenyl)methylideneamino]acetamide
CID 46300607
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 1386193
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 46300952

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]acetamide (CID 1001675) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]acetamide is CCOc1c(Cl)cc(C=NNC(=O)CSc2nc3ccccc3s2)cc1OC.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is PCTMWISHYFQECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3S2/c1-3-26-18-13(20)8-12(9-15(18)25-2)10-21-23-17(24)11-27-19-22-14-6-4-5-7-16(14)28-19/h4-10H,3,11H2,1-2H3,(H,23,24).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 435.96 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 1001675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).