[2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate

C22H21N5O3S — CID 16515903

IUPAC[2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
SMILESCCn1nnc2cc(C(=O)OCC(=O)/N=c3\sccn3Cc3ccc(C)cc3)ccc21
InChIInChI=1S/C22H21N5O3S/c1-3-27-19-9-8-17(12-18(19)24-25-27)21(29)30-14-20(28)23-22-26(10-11-31-22)13-16-6-4-15(2)5-7-16/h4-12H,3,13-14H2,1-2H3/b23-22-
InChIKeyNRBSGICAYCJOAC-FCQUAONHSA-N
MW435.51 g/mol
LogP2.96
Rot. Bonds6

About [2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate

[2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate (PubChem CID 16515903) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is [2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate.

Molecular Properties

Compound Name[2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
PubChem CID16515903
Molecular FormulaC22H21N5O3S
Molecular Weight435.51 g/mol
Exact Mass435.14
IUPAC Name[2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
SMILESCCn1nnc2cc(C(=O)OCC(=O)/N=c3\sccn3Cc3ccc(C)cc3)ccc21
InChIInChI=1S/C22H21N5O3S/c1-3-27-19-9-8-17(12-18(19)24-25-27)21(29)30-14-20(28)23-22-26(10-11-31-22)13-16-6-4-15(2)5-7-16/h4-12H,3,13-14H2,1-2H3/b23-22-
InChIKeyNRBSGICAYCJOAC-FCQUAONHSA-N
XLogP2.96
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate?
The IUPAC name of [2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate (CID 16515903) is [2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate.
What is the SMILES notation for [2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate?
The canonical SMILES for [2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate is CCn1nnc2cc(C(=O)OCC(=O)/N=c3\sccn3Cc3ccc(C)cc3)ccc21.
What is the InChIKey of [2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate?
The InChIKey is NRBSGICAYCJOAC-FCQUAONHSA-N. The full InChI is InChI=1S/C22H21N5O3S/c1-3-27-19-9-8-17(12-18(19)24-25-27)21(29)30-14-20(28)23-22-26(10-11-31-22)13-16-6-4-15(2)5-7-16/h4-12H,3,13-14H2,1-2H3/b23-22-.
What are the key properties of [2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate?
[2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate has a molecular weight of 435.51 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate is sourced from PubChem (CID 16515903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).