N-[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-2-phenoxybenzamide

C25H23ClN2O3S — CID 43939471

IUPACN-[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-2-phenoxybenzamide
SMILESCCOCCn1/c(=N/C(=O)c2ccccc2Oc2ccccc2)sc2ccc(Cl)c(C)c21
InChIInChI=1S/C25H23ClN2O3S/c1-3-30-16-15-28-23-17(2)20(26)13-14-22(23)32-25(28)27-24(29)19-11-7-8-12-21(19)31-18-9-5-4-6-10-18/h4-14H,3,15-16H2,1-2H3/b27-25-
InChIKeyVXBHECDKBOGWSP-RFBIWTDZSA-N
MW466.99 g/mol
LogP6.23
Rot. Bonds7

About N-[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-2-phenoxybenzamide

N-[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-2-phenoxybenzamide (PubChem CID 43939471) has the molecular formula C25H23ClN2O3S and a molecular weight of 466.99 g/mol. Its IUPAC name is N-[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-2-phenoxybenzamide.

Molecular Properties

Compound NameN-[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-2-phenoxybenzamide
PubChem CID43939471
Molecular FormulaC25H23ClN2O3S
Molecular Weight466.99 g/mol
Exact Mass466.11
IUPAC NameN-[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-2-phenoxybenzamide
SMILESCCOCCn1/c(=N/C(=O)c2ccccc2Oc2ccccc2)sc2ccc(Cl)c(C)c21
InChIInChI=1S/C25H23ClN2O3S/c1-3-30-16-15-28-23-17(2)20(26)13-14-22(23)32-25(28)27-24(29)19-11-7-8-12-21(19)31-18-9-5-4-6-10-18/h4-14H,3,15-16H2,1-2H3/b27-25-
InChIKeyVXBHECDKBOGWSP-RFBIWTDZSA-N
XLogP6.23
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.99
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide
CID 43944608
N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide
CID 4192621
N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methylbenzamide
CID 41203162
N-[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide
CID 41202679
N,N'-bis[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]decanediamide
CID 43939553
N-(4,5-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide
CID 43944611
N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-2-methylbenzamide
CID 41203157
2-phenoxy-N-(3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43983436
N-(6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide
CID 43984041
4-[butyl(methyl)sulfamoyl]-N-[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41203375
N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methoxybenzamide
CID 41202477
N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]benzamide
CID 7153214

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-2-phenoxybenzamide?
The IUPAC name of N-[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-2-phenoxybenzamide (CID 43939471) is N-[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-2-phenoxybenzamide.
What is the SMILES notation for N-[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-2-phenoxybenzamide?
The canonical SMILES for N-[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-2-phenoxybenzamide is CCOCCn1/c(=N/C(=O)c2ccccc2Oc2ccccc2)sc2ccc(Cl)c(C)c21.
What is the InChIKey of N-[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-2-phenoxybenzamide?
The InChIKey is VXBHECDKBOGWSP-RFBIWTDZSA-N. The full InChI is InChI=1S/C25H23ClN2O3S/c1-3-30-16-15-28-23-17(2)20(26)13-14-22(23)32-25(28)27-24(29)19-11-7-8-12-21(19)31-18-9-5-4-6-10-18/h4-14H,3,15-16H2,1-2H3/b27-25-.
What are the key properties of N-[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-2-phenoxybenzamide?
N-[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-2-phenoxybenzamide has a molecular weight of 466.99 g/mol, XLogP of 6.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-2-phenoxybenzamide is sourced from PubChem (CID 43939471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).