5-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3-benzothiazol-4-amine

C13H13ClN4S — CID 43674881

IUPAC5-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3-benzothiazol-4-amine
SMILESCc1n[nH]c(C)c1CNc1c(Cl)ccc2scnc12
InChIInChI=1S/C13H13ClN4S/c1-7-9(8(2)18-17-7)5-15-12-10(14)3-4-11-13(12)16-6-19-11/h3-4,6,15H,5H2,1-2H3,(H,17,18)
InChIKeyMITLRSJGUNEXKE-UHFFFAOYSA-N
MW292.79 g/mol
LogP3.90
Rot. Bonds3

About 5-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3-benzothiazol-4-amine

5-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3-benzothiazol-4-amine (PubChem CID 43674881) has the molecular formula C13H13ClN4S and a molecular weight of 292.79 g/mol. Its IUPAC name is 5-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3-benzothiazol-4-amine.

Molecular Properties

Compound Name5-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3-benzothiazol-4-amine
PubChem CID43674881
Molecular FormulaC13H13ClN4S
Molecular Weight292.79 g/mol
Exact Mass292.05
IUPAC Name5-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3-benzothiazol-4-amine
SMILESCc1n[nH]c(C)c1CNc1c(Cl)ccc2scnc12
InChIInChI=1S/C13H13ClN4S/c1-7-9(8(2)18-17-7)5-15-12-10(14)3-4-11-13(12)16-6-19-11/h3-4,6,15H,5H2,1-2H3,(H,17,18)
InChIKeyMITLRSJGUNEXKE-UHFFFAOYSA-N
XLogP3.90
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3-benzothiazol-4-amine?
The IUPAC name of 5-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3-benzothiazol-4-amine (CID 43674881) is 5-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3-benzothiazol-4-amine.
What is the SMILES notation for 5-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3-benzothiazol-4-amine?
The canonical SMILES for 5-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3-benzothiazol-4-amine is Cc1n[nH]c(C)c1CNc1c(Cl)ccc2scnc12.
What is the InChIKey of 5-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3-benzothiazol-4-amine?
The InChIKey is MITLRSJGUNEXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4S/c1-7-9(8(2)18-17-7)5-15-12-10(14)3-4-11-13(12)16-6-19-11/h3-4,6,15H,5H2,1-2H3,(H,17,18).
What are the key properties of 5-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3-benzothiazol-4-amine?
5-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3-benzothiazol-4-amine has a molecular weight of 292.79 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3-benzothiazol-4-amine is sourced from PubChem (CID 43674881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).