N-[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-2H-benzotriazole-5-carboxamide

C13H12N6O3S — CID 6415129

IUPACN-[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-2H-benzotriazole-5-carboxamide
SMILESO=C(NC(CO)C(=O)Nc1nccs1)c1ccc2n[nH]nc2c1
InChIInChI=1S/C13H12N6O3S/c20-6-10(12(22)16-13-14-3-4-23-13)15-11(21)7-1-2-8-9(5-7)18-19-17-8/h1-5,10,20H,6H2,(H,15,21)(H,14,16,22)(H,17,18,19)
InChIKeyKUGZGABAHYMUBD-UHFFFAOYSA-N
MW332.35 g/mol
LogP0.14
Rot. Bonds5

About N-[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-2H-benzotriazole-5-carboxamide

N-[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-2H-benzotriazole-5-carboxamide (PubChem CID 6415129) has the molecular formula C13H12N6O3S and a molecular weight of 332.35 g/mol. Its IUPAC name is N-[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-2H-benzotriazole-5-carboxamide
PubChem CID6415129
Molecular FormulaC13H12N6O3S
Molecular Weight332.35 g/mol
Exact Mass332.07
IUPAC NameN-[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-2H-benzotriazole-5-carboxamide
SMILESO=C(NC(CO)C(=O)Nc1nccs1)c1ccc2n[nH]nc2c1
InChIInChI=1S/C13H12N6O3S/c20-6-10(12(22)16-13-14-3-4-23-13)15-11(21)7-1-2-8-9(5-7)18-19-17-8/h1-5,10,20H,6H2,(H,15,21)(H,14,16,22)(H,17,18,19)
InChIKeyKUGZGABAHYMUBD-UHFFFAOYSA-N
XLogP0.14
TPSA132.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 50.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-2H-benzotriazole-5-carboxamide (CID 6415129) is N-[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-2H-benzotriazole-5-carboxamide is O=C(NC(CO)C(=O)Nc1nccs1)c1ccc2n[nH]nc2c1.
What is the InChIKey of N-[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-2H-benzotriazole-5-carboxamide?
The InChIKey is KUGZGABAHYMUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O3S/c20-6-10(12(22)16-13-14-3-4-23-13)15-11(21)7-1-2-8-9(5-7)18-19-17-8/h1-5,10,20H,6H2,(H,15,21)(H,14,16,22)(H,17,18,19).
What are the key properties of N-[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-2H-benzotriazole-5-carboxamide?
N-[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-2H-benzotriazole-5-carboxamide has a molecular weight of 332.35 g/mol, XLogP of 0.14, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 6415129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).