[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate

C21H17N3O4S — CID 23860521

IUPAC[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate
SMILESCCC(OC(=O)c1ccccc1-c1nc2ccccc2o1)C(=O)Nc1nccs1
InChIInChI=1S/C21H17N3O4S/c1-2-16(18(25)24-21-22-11-12-29-21)28-20(26)14-8-4-3-7-13(14)19-23-15-9-5-6-10-17(15)27-19/h3-12,16H,2H2,1H3,(H,22,24,25)
InChIKeyANNMYIIKDFILBA-UHFFFAOYSA-N
MW407.45 g/mol
LogP4.53
Rot. Bonds6

About [1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate

[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate (PubChem CID 23860521) has the molecular formula C21H17N3O4S and a molecular weight of 407.45 g/mol. Its IUPAC name is [1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate.

Molecular Properties

Compound Name[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate
PubChem CID23860521
Molecular FormulaC21H17N3O4S
Molecular Weight407.45 g/mol
Exact Mass407.09
IUPAC Name[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate
SMILESCCC(OC(=O)c1ccccc1-c1nc2ccccc2o1)C(=O)Nc1nccs1
InChIInChI=1S/C21H17N3O4S/c1-2-16(18(25)24-21-22-11-12-29-21)28-20(26)14-8-4-3-7-13(14)19-23-15-9-5-6-10-17(15)27-19/h3-12,16H,2H2,1H3,(H,22,24,25)
InChIKeyANNMYIIKDFILBA-UHFFFAOYSA-N
XLogP4.53
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate
CID 23944155
3-[2-[2-(1,3-benzoxazol-2-yl)benzoyl]oxybutanoylamino]-4-chlorobenzoic acid
CID 23972173
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate
CID 23773773
[2-(4-ethoxyanilino)-2-oxoethyl] 2-(1,3-benzoxazol-2-yl)benzoate
CID 23943565
[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate
CID 23943968
2-(4-methoxyphenoxy)-N-(1,3-thiazol-2-yl)butanamide
CID 17034258
[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate
CID 23860201
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate
CID 23773774
[1-oxo-1-(pyridin-4-ylamino)butan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 23916330
2-phenyl-N-(1,3-thiazol-2-yl)butanamide
CID 2888884
[1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23860352
methyl 2-[2-[2-(1,3-benzoxazol-2-yl)benzoyl]oxypropanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
CID 23888076

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate?
The IUPAC name of [1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate (CID 23860521) is [1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate.
What is the SMILES notation for [1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate?
The canonical SMILES for [1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate is CCC(OC(=O)c1ccccc1-c1nc2ccccc2o1)C(=O)Nc1nccs1.
What is the InChIKey of [1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate?
The InChIKey is ANNMYIIKDFILBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S/c1-2-16(18(25)24-21-22-11-12-29-21)28-20(26)14-8-4-3-7-13(14)19-23-15-9-5-6-10-17(15)27-19/h3-12,16H,2H2,1H3,(H,22,24,25).
What are the key properties of [1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate?
[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate has a molecular weight of 407.45 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate is sourced from PubChem (CID 23860521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).