methyl 4-[(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate

C18H15FN2O3S — CID 3577819

IUPACmethyl 4-[(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
SMILESCCn1/c(=N/C(=O)c2ccc(C(=O)OC)cc2)sc2cc(F)ccc21
InChIInChI=1S/C18H15FN2O3S/c1-3-21-14-9-8-13(19)10-15(14)25-18(21)20-16(22)11-4-6-12(7-5-11)17(23)24-2/h4-10H,3H2,1-2H3/b20-18-
InChIKeyLIKZRJUNWFDKAY-ZZEZOPTASA-N
MW358.39 g/mol
LogP3.39
Rot. Bonds3

About methyl 4-[(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate

methyl 4-[(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate (PubChem CID 3577819) has the molecular formula C18H15FN2O3S and a molecular weight of 358.39 g/mol. Its IUPAC name is methyl 4-[(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
PubChem CID3577819
Molecular FormulaC18H15FN2O3S
Molecular Weight358.39 g/mol
Exact Mass358.08
IUPAC Namemethyl 4-[(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
SMILESCCn1/c(=N/C(=O)c2ccc(C(=O)OC)cc2)sc2cc(F)ccc21
InChIInChI=1S/C18H15FN2O3S/c1-3-21-14-9-8-13(19)10-15(14)25-18(21)20-16(22)11-4-6-12(7-5-11)17(23)24-2/h4-10H,3H2,1-2H3/b20-18-
InChIKeyLIKZRJUNWFDKAY-ZZEZOPTASA-N
XLogP3.39
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-acetyl-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide
CID 4190703
4-bromo-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide
CID 2104887
4-cyano-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide
CID 4100552
ethyl 3-ethyl-2-(4-fluorobenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4188249
methyl 2-(4-chlorobenzoyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 4131727
methyl 4-[(3-ethyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 4638674
ethyl 2-[6-fluoro-2-(4-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 5102954
methyl 3-(2-ethoxy-2-oxoethyl)-2-(4-fluorobenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4673497
N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-2,6-difluorobenzamide
CID 2104924
N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-2-[2-[(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethoxy]acetamide
CID 4061370
methyl 2-[6-fluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40952236
4-[bis(2-methylpropyl)sulfamoyl]-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide
CID 4080202

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate?
The IUPAC name of methyl 4-[(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate (CID 3577819) is methyl 4-[(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate?
The canonical SMILES for methyl 4-[(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate is CCn1/c(=N/C(=O)c2ccc(C(=O)OC)cc2)sc2cc(F)ccc21.
What is the InChIKey of methyl 4-[(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate?
The InChIKey is LIKZRJUNWFDKAY-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H15FN2O3S/c1-3-21-14-9-8-13(19)10-15(14)25-18(21)20-16(22)11-4-6-12(7-5-11)17(23)24-2/h4-10H,3H2,1-2H3/b20-18-.
What are the key properties of methyl 4-[(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate?
methyl 4-[(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate has a molecular weight of 358.39 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate is sourced from PubChem (CID 3577819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).