(2-phenyl-1,3-thiazol-5-yl)methyl 3-acetamido-4-methylbenzoate

C20H18N2O3S — CID 86826393

IUPAC(2-phenyl-1,3-thiazol-5-yl)methyl 3-acetamido-4-methylbenzoate
SMILESCC(=O)Nc1cc(C(=O)OCc2cnc(-c3ccccc3)s2)ccc1C
InChIInChI=1S/C20H18N2O3S/c1-13-8-9-16(10-18(13)22-14(2)23)20(24)25-12-17-11-21-19(26-17)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H,22,23)
InChIKeySXHUONHHRIQJEE-UHFFFAOYSA-N
MW366.44 g/mol
LogP4.43
Rot. Bonds5

About (2-phenyl-1,3-thiazol-5-yl)methyl 3-acetamido-4-methylbenzoate

(2-phenyl-1,3-thiazol-5-yl)methyl 3-acetamido-4-methylbenzoate (PubChem CID 86826393) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is (2-phenyl-1,3-thiazol-5-yl)methyl 3-acetamido-4-methylbenzoate.

Molecular Properties

Compound Name(2-phenyl-1,3-thiazol-5-yl)methyl 3-acetamido-4-methylbenzoate
PubChem CID86826393
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Name(2-phenyl-1,3-thiazol-5-yl)methyl 3-acetamido-4-methylbenzoate
SMILESCC(=O)Nc1cc(C(=O)OCc2cnc(-c3ccccc3)s2)ccc1C
InChIInChI=1S/C20H18N2O3S/c1-13-8-9-16(10-18(13)22-14(2)23)20(24)25-12-17-11-21-19(26-17)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H,22,23)
InChIKeySXHUONHHRIQJEE-UHFFFAOYSA-N
XLogP4.43
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-phenyl-1,3-thiazol-5-yl)methyl 3-acetamidobenzoate
CID 78760953
(2-phenyl-1,3-thiazol-5-yl)methyl 4-(carbamoylamino)benzoate
CID 78765064
(2-phenyl-1,3-thiazol-5-yl)methyl 3-(methanesulfonamido)benzoate
CID 2547440
(2-phenyl-1,3-thiazol-5-yl)methyl 5-fluoropyridine-3-carboxylate
CID 154750246
(2-phenyl-1,3-thiazol-5-yl)methyl 5-(methoxymethyl)furan-2-carboxylate
CID 78827542
N-(2,5-dimethylphenyl)-2-phenyl-1,3-thiazole-5-carboxamide
CID 46484824
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 9319558
(2-phenyl-1,3-thiazol-5-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate
CID 78760384
3-acetamido-4-methyl-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]benzamide
CID 86991406
but-2-enyl 3-acetamido-4-methylbenzoate
CID 103598384
(2-phenyl-1,3-thiazol-5-yl)methyl cyclopentanecarboxylate
CID 78760120
(4-phenylphenyl)methyl 3,4-dimethylbenzoate
CID 7794291

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-thiazol-5-yl)methyl 3-acetamido-4-methylbenzoate?
The IUPAC name of (2-phenyl-1,3-thiazol-5-yl)methyl 3-acetamido-4-methylbenzoate (CID 86826393) is (2-phenyl-1,3-thiazol-5-yl)methyl 3-acetamido-4-methylbenzoate.
What is the SMILES notation for (2-phenyl-1,3-thiazol-5-yl)methyl 3-acetamido-4-methylbenzoate?
The canonical SMILES for (2-phenyl-1,3-thiazol-5-yl)methyl 3-acetamido-4-methylbenzoate is CC(=O)Nc1cc(C(=O)OCc2cnc(-c3ccccc3)s2)ccc1C.
What is the InChIKey of (2-phenyl-1,3-thiazol-5-yl)methyl 3-acetamido-4-methylbenzoate?
The InChIKey is SXHUONHHRIQJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-13-8-9-16(10-18(13)22-14(2)23)20(24)25-12-17-11-21-19(26-17)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H,22,23).
What are the key properties of (2-phenyl-1,3-thiazol-5-yl)methyl 3-acetamido-4-methylbenzoate?
(2-phenyl-1,3-thiazol-5-yl)methyl 3-acetamido-4-methylbenzoate has a molecular weight of 366.44 g/mol, XLogP of 4.43, 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-acetamido-4-methylbenzoate is sourced from PubChem (CID 86826393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).