N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide

C22H25ClN2O3S — CID 3392087

IUPACN-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)/N=c2\sc3cc(Cl)ccc3n2CCOC)cc1
InChIInChI=1S/C22H25ClN2O3S/c1-3-4-5-13-28-18-9-6-16(7-10-18)21(26)24-22-25(12-14-27-2)19-11-8-17(23)15-20(19)29-22/h6-11,15H,3-5,12-14H2,1-2H3/b24-22-
InChIKeyGVQWVFVMUAMVJA-GYHWCHFESA-N
MW432.97 g/mol
LogP5.31
Rot. Bonds9

About N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide

N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide (PubChem CID 3392087) has the molecular formula C22H25ClN2O3S and a molecular weight of 432.97 g/mol. Its IUPAC name is N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide.

Molecular Properties

Compound NameN-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide
PubChem CID3392087
Molecular FormulaC22H25ClN2O3S
Molecular Weight432.97 g/mol
Exact Mass432.13
IUPAC NameN-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)/N=c2\sc3cc(Cl)ccc3n2CCOC)cc1
InChIInChI=1S/C22H25ClN2O3S/c1-3-4-5-13-28-18-9-6-16(7-10-18)21(26)24-22-25(12-14-27-2)19-11-8-17(23)15-20(19)29-22/h6-11,15H,3-5,12-14H2,1-2H3/b24-22-
InChIKeyGVQWVFVMUAMVJA-GYHWCHFESA-N
XLogP5.31
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.97
LogP ≤ 55.31
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

3-butoxy-N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3657342
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-cyanobenzamide
CID 3271136
4-ethoxy-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3598474
methyl 2-(4-butoxybenzoyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 3443172
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4,5-trimethoxybenzamide
CID 4658804
N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide
CID 3682908
3-bromo-N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3530896
4-butoxy-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 5189278
N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
CID 5051566
N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
CID 3267822
3-chloro-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 4108323
N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide
CID 4533956

Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide?
The IUPAC name of N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide (CID 3392087) is N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide.
What is the SMILES notation for N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide?
The canonical SMILES for N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide is CCCCCOc1ccc(C(=O)/N=c2\sc3cc(Cl)ccc3n2CCOC)cc1.
What is the InChIKey of N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide?
The InChIKey is GVQWVFVMUAMVJA-GYHWCHFESA-N. The full InChI is InChI=1S/C22H25ClN2O3S/c1-3-4-5-13-28-18-9-6-16(7-10-18)21(26)24-22-25(12-14-27-2)19-11-8-17(23)15-20(19)29-22/h6-11,15H,3-5,12-14H2,1-2H3/b24-22-.
What are the key properties of N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide?
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide has a molecular weight of 432.97 g/mol, XLogP of 5.31, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide is sourced from PubChem (CID 3392087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).