2-(3-bromothiophen-2-yl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine

C14H17BrN2S2 — CID 115381087

IUPAC2-(3-bromothiophen-2-yl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine
SMILESCNC1CC(C)(C)Cc2nc(-c3sccc3Br)sc21
InChIInChI=1S/C14H17BrN2S2/c1-14(2)6-9(16-3)12-10(7-14)17-13(19-12)11-8(15)4-5-18-11/h4-5,9,16H,6-7H2,1-3H3
InChIKeyOBWMVHGDKSTBPK-UHFFFAOYSA-N
MW357.34 g/mol
LogP4.87
Rot. Bonds2

About 2-(3-bromothiophen-2-yl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine

2-(3-bromothiophen-2-yl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine (PubChem CID 115381087) has the molecular formula C14H17BrN2S2 and a molecular weight of 357.34 g/mol. Its IUPAC name is 2-(3-bromothiophen-2-yl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine.

Molecular Properties

Compound Name2-(3-bromothiophen-2-yl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine
PubChem CID115381087
Molecular FormulaC14H17BrN2S2
Molecular Weight357.34 g/mol
Exact Mass356.00
IUPAC Name2-(3-bromothiophen-2-yl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine
SMILESCNC1CC(C)(C)Cc2nc(-c3sccc3Br)sc21
InChIInChI=1S/C14H17BrN2S2/c1-14(2)6-9(16-3)12-10(7-14)17-13(19-12)11-8(15)4-5-18-11/h4-5,9,16H,6-7H2,1-3H3
InChIKeyOBWMVHGDKSTBPK-UHFFFAOYSA-N
XLogP4.87
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(3-bromothiophen-2-yl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromothiophen-2-yl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine?
The IUPAC name of 2-(3-bromothiophen-2-yl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine (CID 115381087) is 2-(3-bromothiophen-2-yl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine.
What is the SMILES notation for 2-(3-bromothiophen-2-yl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine?
The canonical SMILES for 2-(3-bromothiophen-2-yl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine is CNC1CC(C)(C)Cc2nc(-c3sccc3Br)sc21.
What is the InChIKey of 2-(3-bromothiophen-2-yl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine?
The InChIKey is OBWMVHGDKSTBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2S2/c1-14(2)6-9(16-3)12-10(7-14)17-13(19-12)11-8(15)4-5-18-11/h4-5,9,16H,6-7H2,1-3H3.
What are the key properties of 2-(3-bromothiophen-2-yl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine?
2-(3-bromothiophen-2-yl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine has a molecular weight of 357.34 g/mol, XLogP of 4.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromothiophen-2-yl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine is sourced from PubChem (CID 115381087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).