ethyl 2-[(1-ethylbenzotriazole-5-carbonyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate

C21H19N5O3S — CID 16566755

IUPACethyl 2-[(1-ethylbenzotriazole-5-carbonyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc3c(c2)nnn3CC)nc1-c1ccccc1
InChIInChI=1S/C21H19N5O3S/c1-3-26-16-11-10-14(12-15(16)24-25-26)19(27)23-21-22-17(13-8-6-5-7-9-13)18(30-21)20(28)29-4-2/h5-12H,3-4H2,1-2H3,(H,22,23,27)
InChIKeyOJCUTUVSLMYHNM-UHFFFAOYSA-N
MW421.48 g/mol
LogP4.00
Rot. Bonds6

About ethyl 2-[(1-ethylbenzotriazole-5-carbonyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate

ethyl 2-[(1-ethylbenzotriazole-5-carbonyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 16566755) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is ethyl 2-[(1-ethylbenzotriazole-5-carbonyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1-ethylbenzotriazole-5-carbonyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
PubChem CID16566755
Molecular FormulaC21H19N5O3S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC Nameethyl 2-[(1-ethylbenzotriazole-5-carbonyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc3c(c2)nnn3CC)nc1-c1ccccc1
InChIInChI=1S/C21H19N5O3S/c1-3-26-16-11-10-14(12-15(16)24-25-26)19(27)23-21-22-17(13-8-6-5-7-9-13)18(30-21)20(28)29-4-2/h5-12H,3-4H2,1-2H3,(H,22,23,27)
InChIKeyOJCUTUVSLMYHNM-UHFFFAOYSA-N
XLogP4.00
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[(4-tert-butylbenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 1311883
ethyl 2-(1,3-benzothiazole-6-carbonylamino)-4-phenyl-1,3-thiazole-5-carboxylate
CID 5048536
ethyl 2-[(4-methylsulfanylbenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 7565328
ethyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 2325473
ethyl 2-[[4-(difluoromethoxy)-3-ethoxybenzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16566760
ethyl 2-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16566740
1-ethyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzotriazole-5-carboxamide
CID 31289238
1-ethyl-N-(2-phenylphenyl)benzotriazole-5-carboxamide
CID 26727322
ethyl 2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16566735
ethyl 2-[[4-(tert-butylsulfamoyl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 55492693
ethyl 2-[(5-chloro-2-fluorobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 18288204
ethyl 2-[(2-cyanoacetyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 110444905

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-ethylbenzotriazole-5-carbonyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(1-ethylbenzotriazole-5-carbonyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate (CID 16566755) is ethyl 2-[(1-ethylbenzotriazole-5-carbonyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(1-ethylbenzotriazole-5-carbonyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(1-ethylbenzotriazole-5-carbonyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)c2ccc3c(c2)nnn3CC)nc1-c1ccccc1.
What is the InChIKey of ethyl 2-[(1-ethylbenzotriazole-5-carbonyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is OJCUTUVSLMYHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-3-26-16-11-10-14(12-15(16)24-25-26)19(27)23-21-22-17(13-8-6-5-7-9-13)18(30-21)20(28)29-4-2/h5-12H,3-4H2,1-2H3,(H,22,23,27).
What are the key properties of ethyl 2-[(1-ethylbenzotriazole-5-carbonyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate?
ethyl 2-[(1-ethylbenzotriazole-5-carbonyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 421.48 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-ethylbenzotriazole-5-carbonyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 16566755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).