[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate

C20H17N3O4S — CID 2597355

IUPAC[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
SMILESO=C(COC(=O)c1ccc2ncsc2c1)Nc1ccccc1C(=O)NC1CC1
InChIInChI=1S/C20H17N3O4S/c24-18(10-27-20(26)12-5-8-16-17(9-12)28-11-21-16)23-15-4-2-1-3-14(15)19(25)22-13-6-7-13/h1-5,8-9,11,13H,6-7,10H2,(H,22,25)(H,23,24)
InChIKeyMKZXEGQGGOYVBV-UHFFFAOYSA-N
MW395.44 g/mol
LogP2.98
Rot. Bonds6

About [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate

[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate (PubChem CID 2597355) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
PubChem CID2597355
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC Name[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
SMILESO=C(COC(=O)c1ccc2ncsc2c1)Nc1ccccc1C(=O)NC1CC1
InChIInChI=1S/C20H17N3O4S/c24-18(10-27-20(26)12-5-8-16-17(9-12)28-11-21-16)23-15-4-2-1-3-14(15)19(25)22-13-6-7-13/h1-5,8-9,11,13H,6-7,10H2,(H,22,25)(H,23,24)
InChIKeyMKZXEGQGGOYVBV-UHFFFAOYSA-N
XLogP2.98
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(cyclopropylcarbamoyl)phenyl]-1,3-benzothiazole-6-carboxamide
CID 9453681
N-[2-(cyclopentylcarbamoyl)phenyl]-1,3-benzothiazole-6-carboxamide
CID 16548320
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 7838966
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 4779917
[2-(2,5-dimethylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2597123
[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 2-bromobenzoate
CID 16539773
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7291060
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2515793
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8878545
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7650999
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-phenoxyacetate
CID 40616539
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7725538

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The IUPAC name of [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate (CID 2597355) is [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate is O=C(COC(=O)c1ccc2ncsc2c1)Nc1ccccc1C(=O)NC1CC1.
What is the InChIKey of [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The InChIKey is MKZXEGQGGOYVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S/c24-18(10-27-20(26)12-5-8-16-17(9-12)28-11-21-16)23-15-4-2-1-3-14(15)19(25)22-13-6-7-13/h1-5,8-9,11,13H,6-7,10H2,(H,22,25)(H,23,24).
What are the key properties of [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate has a molecular weight of 395.44 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 2597355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).