5-chloro-N-(2,6-dimethylheptan-4-yl)-1,3-benzothiazol-4-amine

C16H23ClN2S — CID 43674690

IUPAC5-chloro-N-(2,6-dimethylheptan-4-yl)-1,3-benzothiazol-4-amine
SMILESCC(C)CC(CC(C)C)Nc1c(Cl)ccc2scnc12
InChIInChI=1S/C16H23ClN2S/c1-10(2)7-12(8-11(3)4)19-15-13(17)5-6-14-16(15)18-9-20-14/h5-6,9-12,19H,7-8H2,1-4H3
InChIKeySEMVOQQGZJNKKV-UHFFFAOYSA-N
MW310.89 g/mol
LogP5.82
Rot. Bonds6

About 5-chloro-N-(2,6-dimethylheptan-4-yl)-1,3-benzothiazol-4-amine

5-chloro-N-(2,6-dimethylheptan-4-yl)-1,3-benzothiazol-4-amine (PubChem CID 43674690) has the molecular formula C16H23ClN2S and a molecular weight of 310.89 g/mol. Its IUPAC name is 5-chloro-N-(2,6-dimethylheptan-4-yl)-1,3-benzothiazol-4-amine.

Molecular Properties

Compound Name5-chloro-N-(2,6-dimethylheptan-4-yl)-1,3-benzothiazol-4-amine
PubChem CID43674690
Molecular FormulaC16H23ClN2S
Molecular Weight310.89 g/mol
Exact Mass310.13
IUPAC Name5-chloro-N-(2,6-dimethylheptan-4-yl)-1,3-benzothiazol-4-amine
SMILESCC(C)CC(CC(C)C)Nc1c(Cl)ccc2scnc12
InChIInChI=1S/C16H23ClN2S/c1-10(2)7-12(8-11(3)4)19-15-13(17)5-6-14-16(15)18-9-20-14/h5-6,9-12,19H,7-8H2,1-4H3
InChIKeySEMVOQQGZJNKKV-UHFFFAOYSA-N
XLogP5.82
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.89
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2,6-dimethylheptan-4-yl)-1,3-benzothiazol-4-amine?
The IUPAC name of 5-chloro-N-(2,6-dimethylheptan-4-yl)-1,3-benzothiazol-4-amine (CID 43674690) is 5-chloro-N-(2,6-dimethylheptan-4-yl)-1,3-benzothiazol-4-amine.
What is the SMILES notation for 5-chloro-N-(2,6-dimethylheptan-4-yl)-1,3-benzothiazol-4-amine?
The canonical SMILES for 5-chloro-N-(2,6-dimethylheptan-4-yl)-1,3-benzothiazol-4-amine is CC(C)CC(CC(C)C)Nc1c(Cl)ccc2scnc12.
What is the InChIKey of 5-chloro-N-(2,6-dimethylheptan-4-yl)-1,3-benzothiazol-4-amine?
The InChIKey is SEMVOQQGZJNKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2S/c1-10(2)7-12(8-11(3)4)19-15-13(17)5-6-14-16(15)18-9-20-14/h5-6,9-12,19H,7-8H2,1-4H3.
What are the key properties of 5-chloro-N-(2,6-dimethylheptan-4-yl)-1,3-benzothiazol-4-amine?
5-chloro-N-(2,6-dimethylheptan-4-yl)-1,3-benzothiazol-4-amine has a molecular weight of 310.89 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(2,6-dimethylheptan-4-yl)-1,3-benzothiazol-4-amine is sourced from PubChem (CID 43674690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).