methyl 2-[[2-(benzotriazol-1-yl)acetyl]amino]-1,3-thiazole-5-carboxylate

C13H11N5O3S — CID 18103736

IUPACmethyl 2-[[2-(benzotriazol-1-yl)acetyl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NC(=O)Cn2nnc3ccccc32)s1
InChIInChI=1S/C13H11N5O3S/c1-21-12(20)10-6-14-13(22-10)15-11(19)7-18-9-5-3-2-4-8(9)16-17-18/h2-6H,7H2,1H3,(H,14,15,19)
InChIKeyHBOICEXPNRKOBE-UHFFFAOYSA-N
MW317.33 g/mol
LogP1.31
Rot. Bonds4

About methyl 2-[[2-(benzotriazol-1-yl)acetyl]amino]-1,3-thiazole-5-carboxylate

methyl 2-[[2-(benzotriazol-1-yl)acetyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 18103736) has the molecular formula C13H11N5O3S and a molecular weight of 317.33 g/mol. Its IUPAC name is methyl 2-[[2-(benzotriazol-1-yl)acetyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(benzotriazol-1-yl)acetyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID18103736
Molecular FormulaC13H11N5O3S
Molecular Weight317.33 g/mol
Exact Mass317.06
IUPAC Namemethyl 2-[[2-(benzotriazol-1-yl)acetyl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NC(=O)Cn2nnc3ccccc32)s1
InChIInChI=1S/C13H11N5O3S/c1-21-12(20)10-6-14-13(22-10)15-11(19)7-18-9-5-3-2-4-8(9)16-17-18/h2-6H,7H2,1H3,(H,14,15,19)
InChIKeyHBOICEXPNRKOBE-UHFFFAOYSA-N
XLogP1.31
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(benzotriazol-1-yl)acetyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[[2-(benzotriazol-1-yl)acetyl]amino]-1,3-thiazole-5-carboxylate (CID 18103736) is methyl 2-[[2-(benzotriazol-1-yl)acetyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[2-(benzotriazol-1-yl)acetyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[[2-(benzotriazol-1-yl)acetyl]amino]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(NC(=O)Cn2nnc3ccccc32)s1.
What is the InChIKey of methyl 2-[[2-(benzotriazol-1-yl)acetyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is HBOICEXPNRKOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O3S/c1-21-12(20)10-6-14-13(22-10)15-11(19)7-18-9-5-3-2-4-8(9)16-17-18/h2-6H,7H2,1H3,(H,14,15,19).
What are the key properties of methyl 2-[[2-(benzotriazol-1-yl)acetyl]amino]-1,3-thiazole-5-carboxylate?
methyl 2-[[2-(benzotriazol-1-yl)acetyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 317.33 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(benzotriazol-1-yl)acetyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 18103736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).