6-[4-(methylamino)but-1-ynyl]-3H-1,3-benzothiazol-2-one

C12H12N2OS — CID 170464512

IUPAC6-[4-(methylamino)but-1-ynyl]-3H-1,3-benzothiazol-2-one
SMILESCNCCC#Cc1ccc2[nH]c(=O)sc2c1
InChIInChI=1S/C12H12N2OS/c1-13-7-3-2-4-9-5-6-10-11(8-9)16-12(15)14-10/h5-6,8,13H,3,7H2,1H3,(H,14,15)
InChIKeyYEFBGLQKZASSNG-UHFFFAOYSA-N
MW232.31 g/mol
LogP1.55
Rot. Bonds2

About 6-[4-(methylamino)but-1-ynyl]-3H-1,3-benzothiazol-2-one

6-[4-(methylamino)but-1-ynyl]-3H-1,3-benzothiazol-2-one (PubChem CID 170464512) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is 6-[4-(methylamino)but-1-ynyl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[4-(methylamino)but-1-ynyl]-3H-1,3-benzothiazol-2-one
PubChem CID170464512
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC Name6-[4-(methylamino)but-1-ynyl]-3H-1,3-benzothiazol-2-one
SMILESCNCCC#Cc1ccc2[nH]c(=O)sc2c1
InChIInChI=1S/C12H12N2OS/c1-13-7-3-2-4-9-5-6-10-11(8-9)16-12(15)14-10/h5-6,8,13H,3,7H2,1H3,(H,14,15)
InChIKeyYEFBGLQKZASSNG-UHFFFAOYSA-N
XLogP1.55
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-dichlorophenyl)-N-methylbut-3-yn-1-amine
CID 170463870
6-[4-(methylamino)but-1-ynyl]-2,3-dihydroisoindol-1-one
CID 170464517
6-[4-(methylamino)but-1-ynyl]-3-nitro-1H-quinolin-4-one
CID 170465298
6-[4-(methylamino)but-1-ynyl]-3,4-dihydro-1H-quinolin-2-one
CID 170465069
4-(3H-benzimidazol-5-yl)-N-methylbut-3-yn-1-amine
CID 170464446
4-[4-(methylamino)but-1-ynyl]phenol
CID 170463741
N-methyl-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-yn-1-amine
CID 170464790
6-[4-(methylamino)but-1-ynyl]naphthalen-2-amine
CID 170465057
N-methyl-3-[4-(methylamino)but-1-ynyl]aniline
CID 170464030
2-[2-fluoro-5-[4-(methylamino)but-1-ynyl]phenyl]acetic acid
CID 170464819
1-[2-hydroxy-5-[4-(methylamino)but-1-ynyl]phenyl]propan-1-one
CID 170464839
methyl 2-chloro-5-[4-(methylamino)but-1-ynyl]benzoate
CID 170464829

Frequently Asked Questions

What is the IUPAC name of 6-[4-(methylamino)but-1-ynyl]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-[4-(methylamino)but-1-ynyl]-3H-1,3-benzothiazol-2-one (CID 170464512) is 6-[4-(methylamino)but-1-ynyl]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[4-(methylamino)but-1-ynyl]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[4-(methylamino)but-1-ynyl]-3H-1,3-benzothiazol-2-one is CNCCC#Cc1ccc2[nH]c(=O)sc2c1.
What is the InChIKey of 6-[4-(methylamino)but-1-ynyl]-3H-1,3-benzothiazol-2-one?
The InChIKey is YEFBGLQKZASSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS/c1-13-7-3-2-4-9-5-6-10-11(8-9)16-12(15)14-10/h5-6,8,13H,3,7H2,1H3,(H,14,15).
What are the key properties of 6-[4-(methylamino)but-1-ynyl]-3H-1,3-benzothiazol-2-one?
6-[4-(methylamino)but-1-ynyl]-3H-1,3-benzothiazol-2-one has a molecular weight of 232.31 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(methylamino)but-1-ynyl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 170464512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).