1-[(6-chloro-2-prop-1-en-2-yl-1,3-benzothiazol-4-yl)methyl]-5-methylpyrazole-3-carboxylic acid

C16H14ClN3O2S — CID 73052095

IUPAC1-[(6-chloro-2-prop-1-en-2-yl-1,3-benzothiazol-4-yl)methyl]-5-methylpyrazole-3-carboxylic acid
SMILESC=C(C)c1nc2c(Cn3nc(C(=O)O)cc3C)cc(Cl)cc2s1
InChIInChI=1S/C16H14ClN3O2S/c1-8(2)15-18-14-10(5-11(17)6-13(14)23-15)7-20-9(3)4-12(19-20)16(21)22/h4-6H,1,7H2,2-3H3,(H,21,22)
InChIKeyYIPSLOWBBLCNAX-UHFFFAOYSA-N
MW347.83 g/mol
LogP4.23
Rot. Bonds4

About 1-[(6-chloro-2-prop-1-en-2-yl-1,3-benzothiazol-4-yl)methyl]-5-methylpyrazole-3-carboxylic acid

1-[(6-chloro-2-prop-1-en-2-yl-1,3-benzothiazol-4-yl)methyl]-5-methylpyrazole-3-carboxylic acid (PubChem CID 73052095) has the molecular formula C16H14ClN3O2S and a molecular weight of 347.83 g/mol. Its IUPAC name is 1-[(6-chloro-2-prop-1-en-2-yl-1,3-benzothiazol-4-yl)methyl]-5-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(6-chloro-2-prop-1-en-2-yl-1,3-benzothiazol-4-yl)methyl]-5-methylpyrazole-3-carboxylic acid
PubChem CID73052095
Molecular FormulaC16H14ClN3O2S
Molecular Weight347.83 g/mol
Exact Mass347.05
IUPAC Name1-[(6-chloro-2-prop-1-en-2-yl-1,3-benzothiazol-4-yl)methyl]-5-methylpyrazole-3-carboxylic acid
SMILESC=C(C)c1nc2c(Cn3nc(C(=O)O)cc3C)cc(Cl)cc2s1
InChIInChI=1S/C16H14ClN3O2S/c1-8(2)15-18-14-10(5-11(17)6-13(14)23-15)7-20-9(3)4-12(19-20)16(21)22/h4-6H,1,7H2,2-3H3,(H,21,22)
InChIKeyYIPSLOWBBLCNAX-UHFFFAOYSA-N
XLogP4.23
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.83
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-2-prop-1-en-2-yl-1,3-benzothiazol-4-yl)methyl]-5-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1-[(6-chloro-2-prop-1-en-2-yl-1,3-benzothiazol-4-yl)methyl]-5-methylpyrazole-3-carboxylic acid (CID 73052095) is 1-[(6-chloro-2-prop-1-en-2-yl-1,3-benzothiazol-4-yl)methyl]-5-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[(6-chloro-2-prop-1-en-2-yl-1,3-benzothiazol-4-yl)methyl]-5-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-[(6-chloro-2-prop-1-en-2-yl-1,3-benzothiazol-4-yl)methyl]-5-methylpyrazole-3-carboxylic acid is C=C(C)c1nc2c(Cn3nc(C(=O)O)cc3C)cc(Cl)cc2s1.
What is the InChIKey of 1-[(6-chloro-2-prop-1-en-2-yl-1,3-benzothiazol-4-yl)methyl]-5-methylpyrazole-3-carboxylic acid?
The InChIKey is YIPSLOWBBLCNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O2S/c1-8(2)15-18-14-10(5-11(17)6-13(14)23-15)7-20-9(3)4-12(19-20)16(21)22/h4-6H,1,7H2,2-3H3,(H,21,22).
What are the key properties of 1-[(6-chloro-2-prop-1-en-2-yl-1,3-benzothiazol-4-yl)methyl]-5-methylpyrazole-3-carboxylic acid?
1-[(6-chloro-2-prop-1-en-2-yl-1,3-benzothiazol-4-yl)methyl]-5-methylpyrazole-3-carboxylic acid has a molecular weight of 347.83 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-2-prop-1-en-2-yl-1,3-benzothiazol-4-yl)methyl]-5-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 73052095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).