5-chloro-N-pentyl-1,3-benzothiazol-4-amine

C12H15ClN2S — CID 43674691

IUPAC5-chloro-N-pentyl-1,3-benzothiazol-4-amine
SMILESCCCCCNc1c(Cl)ccc2scnc12
InChIInChI=1S/C12H15ClN2S/c1-2-3-4-7-14-11-9(13)5-6-10-12(11)15-8-16-10/h5-6,8,14H,2-4,7H2,1H3
InChIKeyAIOJGZWPUVIPDA-UHFFFAOYSA-N
MW254.79 g/mol
LogP4.55
Rot. Bonds5

About 5-chloro-N-pentyl-1,3-benzothiazol-4-amine

5-chloro-N-pentyl-1,3-benzothiazol-4-amine (PubChem CID 43674691) has the molecular formula C12H15ClN2S and a molecular weight of 254.79 g/mol. Its IUPAC name is 5-chloro-N-pentyl-1,3-benzothiazol-4-amine.

Molecular Properties

Compound Name5-chloro-N-pentyl-1,3-benzothiazol-4-amine
PubChem CID43674691
Molecular FormulaC12H15ClN2S
Molecular Weight254.79 g/mol
Exact Mass254.06
IUPAC Name5-chloro-N-pentyl-1,3-benzothiazol-4-amine
SMILESCCCCCNc1c(Cl)ccc2scnc12
InChIInChI=1S/C12H15ClN2S/c1-2-3-4-7-14-11-9(13)5-6-10-12(11)15-8-16-10/h5-6,8,14H,2-4,7H2,1H3
InChIKeyAIOJGZWPUVIPDA-UHFFFAOYSA-N
XLogP4.55
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.79
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-chloro-N-pentyl-1,3-benzothiazol-4-amine?
The IUPAC name of 5-chloro-N-pentyl-1,3-benzothiazol-4-amine (CID 43674691) is 5-chloro-N-pentyl-1,3-benzothiazol-4-amine.
What is the SMILES notation for 5-chloro-N-pentyl-1,3-benzothiazol-4-amine?
The canonical SMILES for 5-chloro-N-pentyl-1,3-benzothiazol-4-amine is CCCCCNc1c(Cl)ccc2scnc12.
What is the InChIKey of 5-chloro-N-pentyl-1,3-benzothiazol-4-amine?
The InChIKey is AIOJGZWPUVIPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2S/c1-2-3-4-7-14-11-9(13)5-6-10-12(11)15-8-16-10/h5-6,8,14H,2-4,7H2,1H3.
What are the key properties of 5-chloro-N-pentyl-1,3-benzothiazol-4-amine?
5-chloro-N-pentyl-1,3-benzothiazol-4-amine has a molecular weight of 254.79 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-pentyl-1,3-benzothiazol-4-amine is sourced from PubChem (CID 43674691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).