[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-ethylbenzotriazole-5-carboxylate

C22H21N5O3S — CID 29437855

IUPAC[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-ethylbenzotriazole-5-carboxylate
SMILESCCn1nnc2cc(C(=O)OCc3csc(CC(=O)Nc4ccc(C)cc4)n3)ccc21
InChIInChI=1S/C22H21N5O3S/c1-3-27-19-9-6-15(10-18(19)25-26-27)22(29)30-12-17-13-31-21(24-17)11-20(28)23-16-7-4-14(2)5-8-16/h4-10,13H,3,11-12H2,1-2H3,(H,23,28)
InChIKeyYHLNHVSGGOJJJC-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.75
Rot. Bonds7

About [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-ethylbenzotriazole-5-carboxylate

[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-ethylbenzotriazole-5-carboxylate (PubChem CID 29437855) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-ethylbenzotriazole-5-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-ethylbenzotriazole-5-carboxylate
PubChem CID29437855
Molecular FormulaC22H21N5O3S
Molecular Weight435.51 g/mol
Exact Mass435.14
IUPAC Name[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-ethylbenzotriazole-5-carboxylate
SMILESCCn1nnc2cc(C(=O)OCc3csc(CC(=O)Nc4ccc(C)cc4)n3)ccc21
InChIInChI=1S/C22H21N5O3S/c1-3-27-19-9-6-15(10-18(19)25-26-27)22(29)30-12-17-13-31-21(24-17)11-20(28)23-16-7-4-14(2)5-8-16/h4-10,13H,3,11-12H2,1-2H3,(H,23,28)
InChIKeyYHLNHVSGGOJJJC-UHFFFAOYSA-N
XLogP3.75
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-ethylbenzotriazole-5-carboxylate?
The IUPAC name of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-ethylbenzotriazole-5-carboxylate (CID 29437855) is [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-ethylbenzotriazole-5-carboxylate.
What is the SMILES notation for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-ethylbenzotriazole-5-carboxylate?
The canonical SMILES for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-ethylbenzotriazole-5-carboxylate is CCn1nnc2cc(C(=O)OCc3csc(CC(=O)Nc4ccc(C)cc4)n3)ccc21.
What is the InChIKey of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-ethylbenzotriazole-5-carboxylate?
The InChIKey is YHLNHVSGGOJJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S/c1-3-27-19-9-6-15(10-18(19)25-26-27)22(29)30-12-17-13-31-21(24-17)11-20(28)23-16-7-4-14(2)5-8-16/h4-10,13H,3,11-12H2,1-2H3,(H,23,28).
What are the key properties of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-ethylbenzotriazole-5-carboxylate?
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-ethylbenzotriazole-5-carboxylate has a molecular weight of 435.51 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-ethylbenzotriazole-5-carboxylate is sourced from PubChem (CID 29437855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).