N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-2H-benzotriazole-5-carboxamide

C16H14N6OS — CID 11856620

IUPACN-[2-(1,2-benzothiazol-3-ylamino)ethyl]-2H-benzotriazole-5-carboxamide
SMILESO=C(NCCNc1nsc2ccccc12)c1ccc2n[nH]nc2c1
InChIInChI=1S/C16H14N6OS/c23-16(10-5-6-12-13(9-10)20-22-19-12)18-8-7-17-15-11-3-1-2-4-14(11)24-21-15/h1-6,9H,7-8H2,(H,17,21)(H,18,23)(H,19,20,22)
InChIKeyXNOHFBLXCPILAK-UHFFFAOYSA-N
MW338.40 g/mol
LogP2.41
Rot. Bonds5

About N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-2H-benzotriazole-5-carboxamide

N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-2H-benzotriazole-5-carboxamide (PubChem CID 11856620) has the molecular formula C16H14N6OS and a molecular weight of 338.40 g/mol. Its IUPAC name is N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(1,2-benzothiazol-3-ylamino)ethyl]-2H-benzotriazole-5-carboxamide
PubChem CID11856620
Molecular FormulaC16H14N6OS
Molecular Weight338.40 g/mol
Exact Mass338.09
IUPAC NameN-[2-(1,2-benzothiazol-3-ylamino)ethyl]-2H-benzotriazole-5-carboxamide
SMILESO=C(NCCNc1nsc2ccccc12)c1ccc2n[nH]nc2c1
InChIInChI=1S/C16H14N6OS/c23-16(10-5-6-12-13(9-10)20-22-19-12)18-8-7-17-15-11-3-1-2-4-14(11)24-21-15/h1-6,9H,7-8H2,(H,17,21)(H,18,23)(H,19,20,22)
InChIKeyXNOHFBLXCPILAK-UHFFFAOYSA-N
XLogP2.41
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-N-propan-2-ylbenzene-1,4-dicarboxamide
CID 58726928
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-naphthalen-2-ylbenzamide
CID 57436455
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-fluoro-4-(trifluoromethyl)benzamide
CID 57436450
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-[(4-benzylpiperazin-1-yl)methyl]benzamide
CID 57436332
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-chloro-3-nitrobenzamide
CID 57436330
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzamide
CID 91103732
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]quinoline-2-carboxamide
CID 11856362
tert-butyl 2-[4-[2-(1,2-benzothiazol-3-ylamino)ethylcarbamoyl]phenoxy]acetate
CID 58726992
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-2,5-difluorobenzamide
CID 57436445
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1-methylpyrrole-2-carboxamide
CID 11855263
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-methylpyridine-2-carboxamide
CID 11856359
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(5-chloro-2-methoxyphenyl)benzamide
CID 58727173

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-2H-benzotriazole-5-carboxamide (CID 11856620) is N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-2H-benzotriazole-5-carboxamide is O=C(NCCNc1nsc2ccccc12)c1ccc2n[nH]nc2c1.
What is the InChIKey of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-2H-benzotriazole-5-carboxamide?
The InChIKey is XNOHFBLXCPILAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6OS/c23-16(10-5-6-12-13(9-10)20-22-19-12)18-8-7-17-15-11-3-1-2-4-14(11)24-21-15/h1-6,9H,7-8H2,(H,17,21)(H,18,23)(H,19,20,22).
What are the key properties of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-2H-benzotriazole-5-carboxamide?
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-2H-benzotriazole-5-carboxamide has a molecular weight of 338.40 g/mol, XLogP of 2.41, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 11856620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).