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

C21H20FN5O2S — CID 89469511

IUPAC(1-ethylbenzotriazol-5-yl)methyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate
SMILESCCn1nnc2cc(COC(=O)Nc3sc(-c4ccc(F)cc4C)nc3C)ccc21
InChIInChI=1S/C21H20FN5O2S/c1-4-27-18-8-5-14(10-17(18)25-26-27)11-29-21(28)24-19-13(3)23-20(30-19)16-7-6-15(22)9-12(16)2/h5-10H,4,11H2,1-3H3,(H,24,28)
InChIKeyHYQBFRLFZCDELO-UHFFFAOYSA-N
MW425.49 g/mol
LogP5.08
Rot. Bonds5

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

(1-ethylbenzotriazol-5-yl)methyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate (PubChem CID 89469511) has the molecular formula C21H20FN5O2S and a molecular weight of 425.49 g/mol. Its IUPAC name is (1-ethylbenzotriazol-5-yl)methyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate.

Molecular Properties

Compound Name(1-ethylbenzotriazol-5-yl)methyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate
PubChem CID89469511
Molecular FormulaC21H20FN5O2S
Molecular Weight425.49 g/mol
Exact Mass425.13
IUPAC Name(1-ethylbenzotriazol-5-yl)methyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate
SMILESCCn1nnc2cc(COC(=O)Nc3sc(-c4ccc(F)cc4C)nc3C)ccc21
InChIInChI=1S/C21H20FN5O2S/c1-4-27-18-8-5-14(10-17(18)25-26-27)11-29-21(28)24-19-13(3)23-20(30-19)16-7-6-15(22)9-12(16)2/h5-10H,4,11H2,1-3H3,(H,24,28)
InChIKeyHYQBFRLFZCDELO-UHFFFAOYSA-N
XLogP5.08
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.49
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-ethylbenzotriazol-5-yl)methyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate?
The IUPAC name of (1-ethylbenzotriazol-5-yl)methyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate (CID 89469511) is (1-ethylbenzotriazol-5-yl)methyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate.
What is the SMILES notation for (1-ethylbenzotriazol-5-yl)methyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate?
The canonical SMILES for (1-ethylbenzotriazol-5-yl)methyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate is CCn1nnc2cc(COC(=O)Nc3sc(-c4ccc(F)cc4C)nc3C)ccc21.
What is the InChIKey of (1-ethylbenzotriazol-5-yl)methyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate?
The InChIKey is HYQBFRLFZCDELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2S/c1-4-27-18-8-5-14(10-17(18)25-26-27)11-29-21(28)24-19-13(3)23-20(30-19)16-7-6-15(22)9-12(16)2/h5-10H,4,11H2,1-3H3,(H,24,28).
What are the key properties of (1-ethylbenzotriazol-5-yl)methyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate?
(1-ethylbenzotriazol-5-yl)methyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate has a molecular weight of 425.49 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylbenzotriazol-5-yl)methyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate is sourced from PubChem (CID 89469511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).