2-bromo-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide

C17H14BrFN2O2S — CID 4525701

IUPAC2-bromo-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
SMILESCOCCn1/c(=N/C(=O)c2ccccc2Br)sc2cccc(F)c21
InChIInChI=1S/C17H14BrFN2O2S/c1-23-10-9-21-15-13(19)7-4-8-14(15)24-17(21)20-16(22)11-5-2-3-6-12(11)18/h2-8H,9-10H2,1H3/b20-17-
InChIKeyNXAWFYIWLUXMTH-JZJYNLBNSA-N
MW409.28 g/mol
LogP3.99
Rot. Bonds4

About 2-bromo-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide

2-bromo-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 4525701) has the molecular formula C17H14BrFN2O2S and a molecular weight of 409.28 g/mol. Its IUPAC name is 2-bromo-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

Compound Name2-bromo-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
PubChem CID4525701
Molecular FormulaC17H14BrFN2O2S
Molecular Weight409.28 g/mol
Exact Mass407.99
IUPAC Name2-bromo-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
SMILESCOCCn1/c(=N/C(=O)c2ccccc2Br)sc2cccc(F)c21
InChIInChI=1S/C17H14BrFN2O2S/c1-23-10-9-21-15-13(19)7-4-8-14(15)24-17(21)20-16(22)11-5-2-3-6-12(11)18/h2-8H,9-10H2,1H3/b20-17-
InChIKeyNXAWFYIWLUXMTH-JZJYNLBNSA-N
XLogP3.99
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.28
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]naphthalene-1-carboxamide
CID 4085699
N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide
CID 4062413
N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2,2-dimethylpropanamide
CID 4062411
N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methyl-3-nitrobenzamide
CID 43937609
N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]naphthalene-2-carboxamide
CID 4085701
N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfanylbenzamide
CID 8610606
4-cyano-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 4252332
N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]quinoxaline-2-carboxamide
CID 43938343
2-chloro-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrobenzamide
CID 4186242
N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
CID 4536905
N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-naphthalen-1-ylacetamide
CID 4085704
methyl 2-[4-fluoro-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4558143

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide?
The IUPAC name of 2-bromo-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide (CID 4525701) is 2-bromo-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide.
What is the SMILES notation for 2-bromo-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide?
The canonical SMILES for 2-bromo-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide is COCCn1/c(=N/C(=O)c2ccccc2Br)sc2cccc(F)c21.
What is the InChIKey of 2-bromo-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide?
The InChIKey is NXAWFYIWLUXMTH-JZJYNLBNSA-N. The full InChI is InChI=1S/C17H14BrFN2O2S/c1-23-10-9-21-15-13(19)7-4-8-14(15)24-17(21)20-16(22)11-5-2-3-6-12(11)18/h2-8H,9-10H2,1H3/b20-17-.
What are the key properties of 2-bromo-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide?
2-bromo-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 409.28 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 4525701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).