(1-ethylbenzotriazol-5-yl)methyl 2-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]acetate

C22H21FN4O2S — CID 153232508

IUPAC(1-ethylbenzotriazol-5-yl)methyl 2-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]acetate
SMILESCCn1nnc2cc(COC(=O)Cc3sc(-c4ccc(F)cc4C)nc3C)ccc21
InChIInChI=1S/C22H21FN4O2S/c1-4-27-19-8-5-15(10-18(19)25-26-27)12-29-21(28)11-20-14(3)24-22(30-20)17-7-6-16(23)9-13(17)2/h5-10H,4,11-12H2,1-3H3
InChIKeyWPVRJTLZKLASEG-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.62
Rot. Bonds6

About (1-ethylbenzotriazol-5-yl)methyl 2-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]acetate

(1-ethylbenzotriazol-5-yl)methyl 2-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]acetate (PubChem CID 153232508) has the molecular formula C22H21FN4O2S and a molecular weight of 424.50 g/mol. Its IUPAC name is (1-ethylbenzotriazol-5-yl)methyl 2-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]acetate.

Molecular Properties

Compound Name(1-ethylbenzotriazol-5-yl)methyl 2-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]acetate
PubChem CID153232508
Molecular FormulaC22H21FN4O2S
Molecular Weight424.50 g/mol
Exact Mass424.14
IUPAC Name(1-ethylbenzotriazol-5-yl)methyl 2-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]acetate
SMILESCCn1nnc2cc(COC(=O)Cc3sc(-c4ccc(F)cc4C)nc3C)ccc21
InChIInChI=1S/C22H21FN4O2S/c1-4-27-19-8-5-15(10-18(19)25-26-27)12-29-21(28)11-20-14(3)24-22(30-20)17-7-6-16(23)9-13(17)2/h5-10H,4,11-12H2,1-3H3
InChIKeyWPVRJTLZKLASEG-UHFFFAOYSA-N
XLogP4.62
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-ethylbenzotriazol-5-yl)methyl 2-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]acetate?
The IUPAC name of (1-ethylbenzotriazol-5-yl)methyl 2-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]acetate (CID 153232508) is (1-ethylbenzotriazol-5-yl)methyl 2-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]acetate.
What is the SMILES notation for (1-ethylbenzotriazol-5-yl)methyl 2-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]acetate?
The canonical SMILES for (1-ethylbenzotriazol-5-yl)methyl 2-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]acetate is CCn1nnc2cc(COC(=O)Cc3sc(-c4ccc(F)cc4C)nc3C)ccc21.
What is the InChIKey of (1-ethylbenzotriazol-5-yl)methyl 2-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]acetate?
The InChIKey is WPVRJTLZKLASEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2S/c1-4-27-19-8-5-15(10-18(19)25-26-27)12-29-21(28)11-20-14(3)24-22(30-20)17-7-6-16(23)9-13(17)2/h5-10H,4,11-12H2,1-3H3.
What are the key properties of (1-ethylbenzotriazol-5-yl)methyl 2-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]acetate?
(1-ethylbenzotriazol-5-yl)methyl 2-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]acetate has a molecular weight of 424.50 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylbenzotriazol-5-yl)methyl 2-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]acetate is sourced from PubChem (CID 153232508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).