N-(1,3-benzothiazol-2-ylmethyl)-2H-benzotriazole-5-carboxamide

C15H11N5OS — CID 18126068

IUPACN-(1,3-benzothiazol-2-ylmethyl)-2H-benzotriazole-5-carboxamide
SMILESO=C(NCc1nc2ccccc2s1)c1ccc2n[nH]nc2c1
InChIInChI=1S/C15H11N5OS/c21-15(9-5-6-10-12(7-9)19-20-18-10)16-8-14-17-11-3-1-2-4-13(11)22-14/h1-7H,8H2,(H,16,21)(H,18,19,20)
InChIKeyHYDDDFUXTNBEKU-UHFFFAOYSA-N
MW309.35 g/mol
LogP2.50
Rot. Bonds3

About N-(1,3-benzothiazol-2-ylmethyl)-2H-benzotriazole-5-carboxamide

N-(1,3-benzothiazol-2-ylmethyl)-2H-benzotriazole-5-carboxamide (PubChem CID 18126068) has the molecular formula C15H11N5OS and a molecular weight of 309.35 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-2H-benzotriazole-5-carboxamide
PubChem CID18126068
Molecular FormulaC15H11N5OS
Molecular Weight309.35 g/mol
Exact Mass309.07
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-2H-benzotriazole-5-carboxamide
SMILESO=C(NCc1nc2ccccc2s1)c1ccc2n[nH]nc2c1
InChIInChI=1S/C15H11N5OS/c21-15(9-5-6-10-12(7-9)19-20-18-10)16-8-14-17-11-3-1-2-4-13(11)22-14/h1-7H,8H2,(H,16,21)(H,18,19,20)
InChIKeyHYDDDFUXTNBEKU-UHFFFAOYSA-N
XLogP2.50
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2H-benzotriazole-5-carboxamide (CID 18126068) is N-(1,3-benzothiazol-2-ylmethyl)-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-2H-benzotriazole-5-carboxamide is O=C(NCc1nc2ccccc2s1)c1ccc2n[nH]nc2c1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-2H-benzotriazole-5-carboxamide?
The InChIKey is HYDDDFUXTNBEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5OS/c21-15(9-5-6-10-12(7-9)19-20-18-10)16-8-14-17-11-3-1-2-4-13(11)22-14/h1-7H,8H2,(H,16,21)(H,18,19,20).
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-2H-benzotriazole-5-carboxamide?
N-(1,3-benzothiazol-2-ylmethyl)-2H-benzotriazole-5-carboxamide has a molecular weight of 309.35 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 18126068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).