2-[4-(1-chloroethyl)-5-methylpyrazol-1-yl]-1,3-benzothiazole

C13H12ClN3S — CID 66489521

IUPAC2-[4-(1-chloroethyl)-5-methylpyrazol-1-yl]-1,3-benzothiazole
SMILESCc1c(C(C)Cl)cnn1-c1nc2ccccc2s1
InChIInChI=1S/C13H12ClN3S/c1-8(14)10-7-15-17(9(10)2)13-16-11-5-3-4-6-12(11)18-13/h3-8H,1-2H3
InChIKeyZPZOWULQDCJJAL-UHFFFAOYSA-N
MW277.78 g/mol
LogP4.09
Rot. Bonds2

About 2-[4-(1-chloroethyl)-5-methylpyrazol-1-yl]-1,3-benzothiazole

2-[4-(1-chloroethyl)-5-methylpyrazol-1-yl]-1,3-benzothiazole (PubChem CID 66489521) has the molecular formula C13H12ClN3S and a molecular weight of 277.78 g/mol. Its IUPAC name is 2-[4-(1-chloroethyl)-5-methylpyrazol-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(1-chloroethyl)-5-methylpyrazol-1-yl]-1,3-benzothiazole
PubChem CID66489521
Molecular FormulaC13H12ClN3S
Molecular Weight277.78 g/mol
Exact Mass277.04
IUPAC Name2-[4-(1-chloroethyl)-5-methylpyrazol-1-yl]-1,3-benzothiazole
SMILESCc1c(C(C)Cl)cnn1-c1nc2ccccc2s1
InChIInChI=1S/C13H12ClN3S/c1-8(14)10-7-15-17(9(10)2)13-16-11-5-3-4-6-12(11)18-13/h3-8H,1-2H3
InChIKeyZPZOWULQDCJJAL-UHFFFAOYSA-N
XLogP4.09
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.78
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[1-(1,3-benzothiazol-2-yl)-3,5-dimethylpyrazol-4-yl]ethanol
CID 66489566
1-[1-(1,3-benzothiazol-2-yl)-5-methylpyrazol-4-yl]-3-(dimethylamino)propan-1-one
CID 66489721
CID 58036200
CID 58036200
1-(1,3-benzothiazol-2-yl)-1,2,4-triazole-3,5-diamine
CID 58976966
5-anilino-2-(1,3-benzothiazol-2-yl)-4-chloropyridazin-3-one
CID 135276771
2-(2-methylbenzimidazol-1-yl)-1,3-benzothiazole
CID 79753561
5-amino-1-(1,3-benzothiazol-2-yl)-3-(propan-2-ylamino)pyrazole-4-carbonitrile
CID 102796706
2-(tetrazol-2-yl)-1,3-benzothiazole
CID 10130426
2-(2-methyl-4,5-dihydroimidazol-1-yl)-1,3-benzothiazole
CID 15176220
2-(1,3-benzothiazol-2-yl)-5-ethoxy-1,2,4-triazol-3-amine
CID 79872179
2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzothiazole
CID 129479789
1-(1,3-benzothiazol-2-yl)-N-(diaminomethylidene)-5-ethylpyrazole-4-carboxamide;hydrochloride
CID 22267916

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-chloroethyl)-5-methylpyrazol-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-(1-chloroethyl)-5-methylpyrazol-1-yl]-1,3-benzothiazole (CID 66489521) is 2-[4-(1-chloroethyl)-5-methylpyrazol-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(1-chloroethyl)-5-methylpyrazol-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-(1-chloroethyl)-5-methylpyrazol-1-yl]-1,3-benzothiazole is Cc1c(C(C)Cl)cnn1-c1nc2ccccc2s1.
What is the InChIKey of 2-[4-(1-chloroethyl)-5-methylpyrazol-1-yl]-1,3-benzothiazole?
The InChIKey is ZPZOWULQDCJJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3S/c1-8(14)10-7-15-17(9(10)2)13-16-11-5-3-4-6-12(11)18-13/h3-8H,1-2H3.
What are the key properties of 2-[4-(1-chloroethyl)-5-methylpyrazol-1-yl]-1,3-benzothiazole?
2-[4-(1-chloroethyl)-5-methylpyrazol-1-yl]-1,3-benzothiazole has a molecular weight of 277.78 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-chloroethyl)-5-methylpyrazol-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 66489521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).