[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-amino-1,3-benzothiazole-6-carboxylate

C19H18ClN3O4S — CID 24588035

IUPAC[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-amino-1,3-benzothiazole-6-carboxylate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C(C)OC(=O)c1ccc2nc(N)sc2c1
InChIInChI=1S/C19H18ClN3O4S/c1-9-6-14(15(26-3)8-12(9)20)22-17(24)10(2)27-18(25)11-4-5-13-16(7-11)28-19(21)23-13/h4-8,10H,1-3H3,(H2,21,23)(H,22,24)
InChIKeyANWQTHOFYOMQTR-UHFFFAOYSA-N
MW419.89 g/mol
LogP4.03
Rot. Bonds5

About [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-amino-1,3-benzothiazole-6-carboxylate

[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-amino-1,3-benzothiazole-6-carboxylate (PubChem CID 24588035) has the molecular formula C19H18ClN3O4S and a molecular weight of 419.89 g/mol. Its IUPAC name is [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-amino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-amino-1,3-benzothiazole-6-carboxylate
PubChem CID24588035
Molecular FormulaC19H18ClN3O4S
Molecular Weight419.89 g/mol
Exact Mass419.07
IUPAC Name[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-amino-1,3-benzothiazole-6-carboxylate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C(C)OC(=O)c1ccc2nc(N)sc2c1
InChIInChI=1S/C19H18ClN3O4S/c1-9-6-14(15(26-3)8-12(9)20)22-17(24)10(2)27-18(25)11-4-5-13-16(7-11)28-19(21)23-13/h4-8,10H,1-3H3,(H2,21,23)(H,22,24)
InChIKeyANWQTHOFYOMQTR-UHFFFAOYSA-N
XLogP4.03
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.89
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-amino-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 46619526
[(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1H-indazole-6-carboxylate
CID 33062307
[(2R)-1-methoxy-1-oxopropan-2-yl] 2-amino-1,3-benzothiazole-6-carboxylate
CID 40690252
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-cyanobenzoate
CID 43014701
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] furan-3-carboxylate
CID 46649016
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] quinoxaline-2-carboxylate
CID 23744736
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 55420479
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 3600010
[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
CID 9310800
[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549965
[(1R)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl] 2-amino-1,3-benzothiazole-6-carboxylate
CID 94546004
[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 8540414

Frequently Asked Questions

What is the IUPAC name of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-amino-1,3-benzothiazole-6-carboxylate?
The IUPAC name of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-amino-1,3-benzothiazole-6-carboxylate (CID 24588035) is [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-amino-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-amino-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-amino-1,3-benzothiazole-6-carboxylate is COc1cc(Cl)c(C)cc1NC(=O)C(C)OC(=O)c1ccc2nc(N)sc2c1.
What is the InChIKey of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-amino-1,3-benzothiazole-6-carboxylate?
The InChIKey is ANWQTHOFYOMQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O4S/c1-9-6-14(15(26-3)8-12(9)20)22-17(24)10(2)27-18(25)11-4-5-13-16(7-11)28-19(21)23-13/h4-8,10H,1-3H3,(H2,21,23)(H,22,24).
What are the key properties of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-amino-1,3-benzothiazole-6-carboxylate?
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-amino-1,3-benzothiazole-6-carboxylate has a molecular weight of 419.89 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-amino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 24588035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).