3-bromo-N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide

C17H14BrClN2O2S — CID 3530896

IUPAC3-bromo-N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
SMILESCOCCn1/c(=N/C(=O)c2cccc(Br)c2)sc2cc(Cl)ccc21
InChIInChI=1S/C17H14BrClN2O2S/c1-23-8-7-21-14-6-5-13(19)10-15(14)24-17(21)20-16(22)11-3-2-4-12(18)9-11/h2-6,9-10H,7-8H2,1H3/b20-17-
InChIKeyWTERZJJNIOXALX-JZJYNLBNSA-N
MW425.74 g/mol
LogP4.51
Rot. Bonds4

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

3-bromo-N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 3530896) has the molecular formula C17H14BrClN2O2S and a molecular weight of 425.74 g/mol. Its IUPAC name is 3-bromo-N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

Compound Name3-bromo-N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
PubChem CID3530896
Molecular FormulaC17H14BrClN2O2S
Molecular Weight425.74 g/mol
Exact Mass423.96
IUPAC Name3-bromo-N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
SMILESCOCCn1/c(=N/C(=O)c2cccc(Br)c2)sc2cc(Cl)ccc21
InChIInChI=1S/C17H14BrClN2O2S/c1-23-8-7-21-14-6-5-13(19)10-15(14)24-17(21)20-16(22)11-3-2-4-12(18)9-11/h2-6,9-10H,7-8H2,1H3/b20-17-
InChIKeyWTERZJJNIOXALX-JZJYNLBNSA-N
XLogP4.51
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.74
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-butoxy-N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3657342
N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide
CID 4623012
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxybenzamide
CID 4525294
N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methoxybenzamide
CID 5152641
3-chloro-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 4108323
ethyl 2-[2-(3-bromobenzoyl)imino-6-chloro-1,3-benzothiazol-3-yl]acetate
CID 3497142
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4,5-trimethoxybenzamide
CID 4658804
3-chloro-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 5157854
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]propanamide
CID 3618878
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-cyanobenzamide
CID 3271136
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2,2-dimethylpropanamide
CID 3624208
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide
CID 3392087

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide?
The IUPAC name of 3-bromo-N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide (CID 3530896) is 3-bromo-N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide.
What is the SMILES notation for 3-bromo-N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide?
The canonical SMILES for 3-bromo-N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide is COCCn1/c(=N/C(=O)c2cccc(Br)c2)sc2cc(Cl)ccc21.
What is the InChIKey of 3-bromo-N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide?
The InChIKey is WTERZJJNIOXALX-JZJYNLBNSA-N. The full InChI is InChI=1S/C17H14BrClN2O2S/c1-23-8-7-21-14-6-5-13(19)10-15(14)24-17(21)20-16(22)11-3-2-4-12(18)9-11/h2-6,9-10H,7-8H2,1H3/b20-17-.
What are the key properties of 3-bromo-N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide?
3-bromo-N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 425.74 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 3530896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).