methyl 2-(3-fluorobenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate

C19H17FN2O3S2 — CID 40699997

IUPACmethyl 2-(3-fluorobenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1cccc(F)c1)n2CCSC
InChIInChI=1S/C19H17FN2O3S2/c1-25-18(24)13-6-7-15-16(11-13)27-19(22(15)8-9-26-2)21-17(23)12-4-3-5-14(20)10-12/h3-7,10-11H,8-9H2,1-2H3/b21-19-
InChIKeyLKJRADHBDJNGLA-VZCXRCSSSA-N
MW404.49 g/mol
LogP3.73
Rot. Bonds5

About methyl 2-(3-fluorobenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate

methyl 2-(3-fluorobenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate (PubChem CID 40699997) has the molecular formula C19H17FN2O3S2 and a molecular weight of 404.49 g/mol. Its IUPAC name is methyl 2-(3-fluorobenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-fluorobenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
PubChem CID40699997
Molecular FormulaC19H17FN2O3S2
Molecular Weight404.49 g/mol
Exact Mass404.07
IUPAC Namemethyl 2-(3-fluorobenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1cccc(F)c1)n2CCSC
InChIInChI=1S/C19H17FN2O3S2/c1-25-18(24)13-6-7-15-16(11-13)27-19(22(15)8-9-26-2)21-17(23)12-4-3-5-14(20)10-12/h3-7,10-11H,8-9H2,1-2H3/b21-19-
InChIKeyLKJRADHBDJNGLA-VZCXRCSSSA-N
XLogP3.73
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-(3-fluorobenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

methyl 2-(3-methylbenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 40699995
methyl 2-benzoylimino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 40699993
N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-methoxybenzamide
CID 40699905
3-fluoro-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 40699984
methyl 2-acetylimino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 41125288
ethyl 2-(2,6-difluorobenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 41125446
methyl 4-[[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 41124918
N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-fluorobenzamide
CID 41125937
methyl 2-[2-(3-fluorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 4560558
ethyl 2-(4-methylbenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 41125397
methyl 3-(2-methylsulfanylethyl)-2-(2-phenoxyacetyl)imino-1,3-benzothiazole-6-carboxylate
CID 41125356
ethyl 2-(4-ethoxybenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 41125445

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-fluorobenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-(3-fluorobenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate (CID 40699997) is methyl 2-(3-fluorobenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-(3-fluorobenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-(3-fluorobenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1cccc(F)c1)n2CCSC.
What is the InChIKey of methyl 2-(3-fluorobenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate?
The InChIKey is LKJRADHBDJNGLA-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H17FN2O3S2/c1-25-18(24)13-6-7-15-16(11-13)27-19(22(15)8-9-26-2)21-17(23)12-4-3-5-14(20)10-12/h3-7,10-11H,8-9H2,1-2H3/b21-19-.
What are the key properties of methyl 2-(3-fluorobenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate?
methyl 2-(3-fluorobenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 404.49 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-fluorobenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 40699997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).