[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate

C19H14ClFN2O3S — CID 16617544

IUPAC[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
SMILESCc1ccc2nc(NC(=O)COC(=O)/C=C/c3c(F)cccc3Cl)sc2c1
InChIInChI=1S/C19H14ClFN2O3S/c1-11-5-7-15-16(9-11)27-19(22-15)23-17(24)10-26-18(25)8-6-12-13(20)3-2-4-14(12)21/h2-9H,10H2,1H3,(H,22,23,24)/b8-6+
InChIKeySWLBVPMYJQJVCU-SOFGYWHQSA-N
MW404.85 g/mol
LogP4.59
Rot. Bonds5

About [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate

[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate (PubChem CID 16617544) has the molecular formula C19H14ClFN2O3S and a molecular weight of 404.85 g/mol. Its IUPAC name is [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
PubChem CID16617544
Molecular FormulaC19H14ClFN2O3S
Molecular Weight404.85 g/mol
Exact Mass404.04
IUPAC Name[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
SMILESCc1ccc2nc(NC(=O)COC(=O)/C=C/c3c(F)cccc3Cl)sc2c1
InChIInChI=1S/C19H14ClFN2O3S/c1-11-5-7-15-16(9-11)27-19(22-15)23-17(24)10-26-18(25)8-6-12-13(20)3-2-4-14(12)21/h2-9H,10H2,1H3,(H,22,23,24)/b8-6+
InChIKeySWLBVPMYJQJVCU-SOFGYWHQSA-N
XLogP4.59
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 22830673
[2-(3,5-dichloroanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 5061427
2-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 836502
ethyl 3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 67314943
[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-hydroxy-2-phenylacetate
CID 23828313
[2-(2-ethoxyanilino)-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7709550
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 7881494
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7736386
[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2357837
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 4619285
[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (2R)-2-methylpentanoate
CID 2357128
2-(2-chloro-6-fluorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 2085098

Frequently Asked Questions

What is the IUPAC name of [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate (CID 16617544) is [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate is Cc1ccc2nc(NC(=O)COC(=O)/C=C/c3c(F)cccc3Cl)sc2c1.
What is the InChIKey of [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate?
The InChIKey is SWLBVPMYJQJVCU-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H14ClFN2O3S/c1-11-5-7-15-16(9-11)27-19(22-15)23-17(24)10-26-18(25)8-6-12-13(20)3-2-4-14(12)21/h2-9H,10H2,1H3,(H,22,23,24)/b8-6+.
What are the key properties of [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate?
[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate has a molecular weight of 404.85 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 16617544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).