(2-phenyl-1,3-thiazol-5-yl)methyl 3-acetamidobenzoate

C19H16N2O3S — CID 78760953

IUPAC(2-phenyl-1,3-thiazol-5-yl)methyl 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCc2cnc(-c3ccccc3)s2)c1
InChIInChI=1S/C19H16N2O3S/c1-13(22)21-16-9-5-8-15(10-16)19(23)24-12-17-11-20-18(25-17)14-6-3-2-4-7-14/h2-11H,12H2,1H3,(H,21,22)
InChIKeyAGQJBCWKSCZMCE-UHFFFAOYSA-N
MW352.42 g/mol
LogP4.13
Rot. Bonds5

About (2-phenyl-1,3-thiazol-5-yl)methyl 3-acetamidobenzoate

(2-phenyl-1,3-thiazol-5-yl)methyl 3-acetamidobenzoate (PubChem CID 78760953) has the molecular formula C19H16N2O3S and a molecular weight of 352.42 g/mol. Its IUPAC name is (2-phenyl-1,3-thiazol-5-yl)methyl 3-acetamidobenzoate.

Molecular Properties

Compound Name(2-phenyl-1,3-thiazol-5-yl)methyl 3-acetamidobenzoate
PubChem CID78760953
Molecular FormulaC19H16N2O3S
Molecular Weight352.42 g/mol
Exact Mass352.09
IUPAC Name(2-phenyl-1,3-thiazol-5-yl)methyl 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCc2cnc(-c3ccccc3)s2)c1
InChIInChI=1S/C19H16N2O3S/c1-13(22)21-16-9-5-8-15(10-16)19(23)24-12-17-11-20-18(25-17)14-6-3-2-4-7-14/h2-11H,12H2,1H3,(H,21,22)
InChIKeyAGQJBCWKSCZMCE-UHFFFAOYSA-N
XLogP4.13
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-phenyl-1,3-thiazol-5-yl)methyl 3-(methanesulfonamido)benzoate
CID 2547440
(2-phenyl-1,3-thiazol-5-yl)methyl 3-acetamido-4-methylbenzoate
CID 86826393
(2-phenyl-1,3-thiazol-5-yl)methyl 4-(carbamoylamino)benzoate
CID 78765064
(2-phenyl-1,3-thiazol-5-yl)methyl 5-fluoropyridine-3-carboxylate
CID 154750246
(3-methyl-1,2-oxazol-5-yl)methyl 3-acetamidobenzoate
CID 18099607
(2-phenyl-1,3-thiazol-5-yl)methyl 5-(methoxymethyl)furan-2-carboxylate
CID 78827542
ethyl 3-acetamidobenzoate
CID 700589
(2,6-dichlorophenyl)methyl 3-acetamidobenzoate
CID 976117
(2-chloro-1,3-thiazol-5-yl)methyl 3-methylbenzoate
CID 1479747
[2-(dibenzylamino)-2-oxoethyl] 3-acetamidobenzoate
CID 7842609
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(carbamoylamino)benzoate
CID 26178971
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 3-acetamidobenzoate
CID 8741850

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-thiazol-5-yl)methyl 3-acetamidobenzoate?
The IUPAC name of (2-phenyl-1,3-thiazol-5-yl)methyl 3-acetamidobenzoate (CID 78760953) is (2-phenyl-1,3-thiazol-5-yl)methyl 3-acetamidobenzoate.
What is the SMILES notation for (2-phenyl-1,3-thiazol-5-yl)methyl 3-acetamidobenzoate?
The canonical SMILES for (2-phenyl-1,3-thiazol-5-yl)methyl 3-acetamidobenzoate is CC(=O)Nc1cccc(C(=O)OCc2cnc(-c3ccccc3)s2)c1.
What is the InChIKey of (2-phenyl-1,3-thiazol-5-yl)methyl 3-acetamidobenzoate?
The InChIKey is AGQJBCWKSCZMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3S/c1-13(22)21-16-9-5-8-15(10-16)19(23)24-12-17-11-20-18(25-17)14-6-3-2-4-7-14/h2-11H,12H2,1H3,(H,21,22).
What are the key properties of (2-phenyl-1,3-thiazol-5-yl)methyl 3-acetamidobenzoate?
(2-phenyl-1,3-thiazol-5-yl)methyl 3-acetamidobenzoate has a molecular weight of 352.42 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-thiazol-5-yl)methyl 3-acetamidobenzoate is sourced from PubChem (CID 78760953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).