[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate

C18H15ClN2O4S — CID 7836311

IUPAC[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
SMILESCc1ccc(NC(=O)COC(=O)CSc2nc3ccccc3o2)cc1Cl
InChIInChI=1S/C18H15ClN2O4S/c1-11-6-7-12(8-13(11)19)20-16(22)9-24-17(23)10-26-18-21-14-4-2-3-5-15(14)25-18/h2-8H,9-10H2,1H3,(H,20,22)
InChIKeyKDIWYRNIWMFEBF-UHFFFAOYSA-N
MW390.85 g/mol
LogP4.06
Rot. Bonds6

About [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate

[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate (PubChem CID 7836311) has the molecular formula C18H15ClN2O4S and a molecular weight of 390.85 g/mol. Its IUPAC name is [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate.

Molecular Properties

Compound Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
PubChem CID7836311
Molecular FormulaC18H15ClN2O4S
Molecular Weight390.85 g/mol
Exact Mass390.04
IUPAC Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
SMILESCc1ccc(NC(=O)COC(=O)CSc2nc3ccccc3o2)cc1Cl
InChIInChI=1S/C18H15ClN2O4S/c1-11-6-7-12(8-13(11)19)20-16(22)9-24-17(23)10-26-18-21-14-4-2-3-5-15(14)25-18/h2-8H,9-10H2,1H3,(H,20,22)
InChIKeyKDIWYRNIWMFEBF-UHFFFAOYSA-N
XLogP4.06
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.85
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-chloro-4-methylphenyl)acetamide
CID 975863
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7898841
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7835995
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352683
[2-(2-methoxyethylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836051
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836138
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-chloro-3-fluorophenyl)acetamide
CID 1219106
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836307
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 30016511
N-(3-chloro-4-methylphenyl)-2-[(6-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
CID 38112974
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 4005742
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-methylphenyl)acetamide
CID 742356

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate (CID 7836311) is [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate.
What is the SMILES notation for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The canonical SMILES for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate is Cc1ccc(NC(=O)COC(=O)CSc2nc3ccccc3o2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The InChIKey is KDIWYRNIWMFEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O4S/c1-11-6-7-12(8-13(11)19)20-16(22)9-24-17(23)10-26-18-21-14-4-2-3-5-15(14)25-18/h2-8H,9-10H2,1H3,(H,20,22).
What are the key properties of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate has a molecular weight of 390.85 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate is sourced from PubChem (CID 7836311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).