N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-(hydroxymethyl)benzamide

C17H17N3O2S — CID 57436472

IUPACN-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-(hydroxymethyl)benzamide
SMILESO=C(NCCNc1nsc2ccccc12)c1cccc(CO)c1
InChIInChI=1S/C17H17N3O2S/c21-11-12-4-3-5-13(10-12)17(22)19-9-8-18-16-14-6-1-2-7-15(14)23-20-16/h1-7,10,21H,8-9,11H2,(H,18,20)(H,19,22)
InChIKeyNUWYPHGCUMSKTM-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.63
Rot. Bonds6

About N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-(hydroxymethyl)benzamide

N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-(hydroxymethyl)benzamide (PubChem CID 57436472) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-(hydroxymethyl)benzamide.

Molecular Properties

Compound NameN-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-(hydroxymethyl)benzamide
PubChem CID57436472
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC NameN-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-(hydroxymethyl)benzamide
SMILESO=C(NCCNc1nsc2ccccc12)c1cccc(CO)c1
InChIInChI=1S/C17H17N3O2S/c21-11-12-4-3-5-13(10-12)17(22)19-9-8-18-16-14-6-1-2-7-15(14)23-20-16/h1-7,10,21H,8-9,11H2,(H,18,20)(H,19,22)
InChIKeyNUWYPHGCUMSKTM-UHFFFAOYSA-N
XLogP2.63
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-(hydroxymethyl)benzamide?
The IUPAC name of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-(hydroxymethyl)benzamide (CID 57436472) is N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-(hydroxymethyl)benzamide.
What is the SMILES notation for N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-(hydroxymethyl)benzamide?
The canonical SMILES for N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-(hydroxymethyl)benzamide is O=C(NCCNc1nsc2ccccc12)c1cccc(CO)c1.
What is the InChIKey of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-(hydroxymethyl)benzamide?
The InChIKey is NUWYPHGCUMSKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c21-11-12-4-3-5-13(10-12)17(22)19-9-8-18-16-14-6-1-2-7-15(14)23-20-16/h1-7,10,21H,8-9,11H2,(H,18,20)(H,19,22).
What are the key properties of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-(hydroxymethyl)benzamide?
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-(hydroxymethyl)benzamide has a molecular weight of 327.41 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-(hydroxymethyl)benzamide is sourced from PubChem (CID 57436472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).