1-(2-cyclopropyl-1,3-benzothiazol-4-yl)-2-(methylamino)ethanone

C13H14N2OS — CID 117368432

IUPAC1-(2-cyclopropyl-1,3-benzothiazol-4-yl)-2-(methylamino)ethanone
SMILESCNCC(=O)c1cccc2sc(C3CC3)nc12
InChIInChI=1S/C13H14N2OS/c1-14-7-10(16)9-3-2-4-11-12(9)15-13(17-11)8-5-6-8/h2-4,8,14H,5-7H2,1H3
InChIKeyCNAJQNBDZAUAQU-UHFFFAOYSA-N
MW246.33 g/mol
LogP2.58
Rot. Bonds4

About 1-(2-cyclopropyl-1,3-benzothiazol-4-yl)-2-(methylamino)ethanone

1-(2-cyclopropyl-1,3-benzothiazol-4-yl)-2-(methylamino)ethanone (PubChem CID 117368432) has the molecular formula C13H14N2OS and a molecular weight of 246.33 g/mol. Its IUPAC name is 1-(2-cyclopropyl-1,3-benzothiazol-4-yl)-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-(2-cyclopropyl-1,3-benzothiazol-4-yl)-2-(methylamino)ethanone
PubChem CID117368432
Molecular FormulaC13H14N2OS
Molecular Weight246.33 g/mol
Exact Mass246.08
IUPAC Name1-(2-cyclopropyl-1,3-benzothiazol-4-yl)-2-(methylamino)ethanone
SMILESCNCC(=O)c1cccc2sc(C3CC3)nc12
InChIInChI=1S/C13H14N2OS/c1-14-7-10(16)9-3-2-4-11-12(9)15-13(17-11)8-5-6-8/h2-4,8,14H,5-7H2,1H3
InChIKeyCNAJQNBDZAUAQU-UHFFFAOYSA-N
XLogP2.58
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclopropyl-4-methoxy-1,3-benzothiazole
CID 18356996
2-amino-2-(2-cyclopropyl-1,3-benzothiazol-4-yl)acetic acid
CID 117373678
4-(2-cyclopropyl-1,3-benzothiazol-4-yl)butan-1-amine
CID 117368801
methyl 4-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 102537570
2-chloro-N-methyl-1,3-benzothiazole-4-carboxamide
CID 119090275
2-cyclopropyl-4-(piperazin-1-ylmethyl)-1,3-benzothiazole
CID 117436564
1-(2-cyclopropyl-1,3-benzothiazol-4-yl)cyclohexan-1-amine
CID 117434100
N-methyl-2-[1-methyl-4-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-4-yl]pyrrolidin-2-yl]ethanamine
CID 142164323
ethyl 2-amino-1,3-benzothiazole-4-carboxylate
CID 19894837
methyl 2-cyclopropyl-[1,3]thiazolo[4,5-b]pyridine-5-carboxylate
CID 118644349
4-methyl-2-pyrrolidin-3-yl-1,3-benzothiazole
CID 79146802
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(2-methylpropylsulfanyl)phenyl]methanone
CID 21007846

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopropyl-1,3-benzothiazol-4-yl)-2-(methylamino)ethanone?
The IUPAC name of 1-(2-cyclopropyl-1,3-benzothiazol-4-yl)-2-(methylamino)ethanone (CID 117368432) is 1-(2-cyclopropyl-1,3-benzothiazol-4-yl)-2-(methylamino)ethanone.
What is the SMILES notation for 1-(2-cyclopropyl-1,3-benzothiazol-4-yl)-2-(methylamino)ethanone?
The canonical SMILES for 1-(2-cyclopropyl-1,3-benzothiazol-4-yl)-2-(methylamino)ethanone is CNCC(=O)c1cccc2sc(C3CC3)nc12.
What is the InChIKey of 1-(2-cyclopropyl-1,3-benzothiazol-4-yl)-2-(methylamino)ethanone?
The InChIKey is CNAJQNBDZAUAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-14-7-10(16)9-3-2-4-11-12(9)15-13(17-11)8-5-6-8/h2-4,8,14H,5-7H2,1H3.
What are the key properties of 1-(2-cyclopropyl-1,3-benzothiazol-4-yl)-2-(methylamino)ethanone?
1-(2-cyclopropyl-1,3-benzothiazol-4-yl)-2-(methylamino)ethanone has a molecular weight of 246.33 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopropyl-1,3-benzothiazol-4-yl)-2-(methylamino)ethanone is sourced from PubChem (CID 117368432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).