7-chloro-N-(1-ethylpyrazol-4-yl)-1,3-benzothiazol-2-amine

C12H11ClN4S — CID 43543935

IUPAC7-chloro-N-(1-ethylpyrazol-4-yl)-1,3-benzothiazol-2-amine
SMILESCCn1cc(Nc2nc3cccc(Cl)c3s2)cn1
InChIInChI=1S/C12H11ClN4S/c1-2-17-7-8(6-14-17)15-12-16-10-5-3-4-9(13)11(10)18-12/h3-7H,2H2,1H3,(H,15,16)
InChIKeyQHBRBYIUXFQDNE-UHFFFAOYSA-N
MW278.77 g/mol
LogP3.91
Rot. Bonds3

About 7-chloro-N-(1-ethylpyrazol-4-yl)-1,3-benzothiazol-2-amine

7-chloro-N-(1-ethylpyrazol-4-yl)-1,3-benzothiazol-2-amine (PubChem CID 43543935) has the molecular formula C12H11ClN4S and a molecular weight of 278.77 g/mol. Its IUPAC name is 7-chloro-N-(1-ethylpyrazol-4-yl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name7-chloro-N-(1-ethylpyrazol-4-yl)-1,3-benzothiazol-2-amine
PubChem CID43543935
Molecular FormulaC12H11ClN4S
Molecular Weight278.77 g/mol
Exact Mass278.04
IUPAC Name7-chloro-N-(1-ethylpyrazol-4-yl)-1,3-benzothiazol-2-amine
SMILESCCn1cc(Nc2nc3cccc(Cl)c3s2)cn1
InChIInChI=1S/C12H11ClN4S/c1-2-17-7-8(6-14-17)15-12-16-10-5-3-4-9(13)11(10)18-12/h3-7H,2H2,1H3,(H,15,16)
InChIKeyQHBRBYIUXFQDNE-UHFFFAOYSA-N
XLogP3.91
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.77
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-(1-ethylpyrazol-4-yl)-1,3-benzothiazol-2-amine?
The IUPAC name of 7-chloro-N-(1-ethylpyrazol-4-yl)-1,3-benzothiazol-2-amine (CID 43543935) is 7-chloro-N-(1-ethylpyrazol-4-yl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 7-chloro-N-(1-ethylpyrazol-4-yl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 7-chloro-N-(1-ethylpyrazol-4-yl)-1,3-benzothiazol-2-amine is CCn1cc(Nc2nc3cccc(Cl)c3s2)cn1.
What is the InChIKey of 7-chloro-N-(1-ethylpyrazol-4-yl)-1,3-benzothiazol-2-amine?
The InChIKey is QHBRBYIUXFQDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4S/c1-2-17-7-8(6-14-17)15-12-16-10-5-3-4-9(13)11(10)18-12/h3-7H,2H2,1H3,(H,15,16).
What are the key properties of 7-chloro-N-(1-ethylpyrazol-4-yl)-1,3-benzothiazol-2-amine?
7-chloro-N-(1-ethylpyrazol-4-yl)-1,3-benzothiazol-2-amine has a molecular weight of 278.77 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-(1-ethylpyrazol-4-yl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 43543935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).