2-[3,5-dimethyl-4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pyrazol-1-yl]acetic acid

C15H16N4O4S2 — CID 46997775

IUPAC2-[3,5-dimethyl-4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pyrazol-1-yl]acetic acid
SMILESCc1nc2ccc(S(=O)(=O)Nc3c(C)nn(CC(=O)O)c3C)cc2s1
InChIInChI=1S/C15H16N4O4S2/c1-8-15(9(2)19(17-8)7-14(20)21)18-25(22,23)11-4-5-12-13(6-11)24-10(3)16-12/h4-6,18H,7H2,1-3H3,(H,20,21)
InChIKeyBGMHMKMNYJINLC-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.30
Rot. Bonds5

About 2-[3,5-dimethyl-4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pyrazol-1-yl]acetic acid

2-[3,5-dimethyl-4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pyrazol-1-yl]acetic acid (PubChem CID 46997775) has the molecular formula C15H16N4O4S2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 2-[3,5-dimethyl-4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dimethyl-4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pyrazol-1-yl]acetic acid
PubChem CID46997775
Molecular FormulaC15H16N4O4S2
Molecular Weight380.45 g/mol
Exact Mass380.06
IUPAC Name2-[3,5-dimethyl-4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pyrazol-1-yl]acetic acid
SMILESCc1nc2ccc(S(=O)(=O)Nc3c(C)nn(CC(=O)O)c3C)cc2s1
InChIInChI=1S/C15H16N4O4S2/c1-8-15(9(2)19(17-8)7-14(20)21)18-25(22,23)11-4-5-12-13(6-11)24-10(3)16-12/h4-6,18H,7H2,1-3H3,(H,20,21)
InChIKeyBGMHMKMNYJINLC-UHFFFAOYSA-N
XLogP2.30
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3,5-dimethyl-4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pyrazol-1-yl]acetic acid (CID 46997775) is 2-[3,5-dimethyl-4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3,5-dimethyl-4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3,5-dimethyl-4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pyrazol-1-yl]acetic acid is Cc1nc2ccc(S(=O)(=O)Nc3c(C)nn(CC(=O)O)c3C)cc2s1.
What is the InChIKey of 2-[3,5-dimethyl-4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pyrazol-1-yl]acetic acid?
The InChIKey is BGMHMKMNYJINLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4S2/c1-8-15(9(2)19(17-8)7-14(20)21)18-25(22,23)11-4-5-12-13(6-11)24-10(3)16-12/h4-6,18H,7H2,1-3H3,(H,20,21).
What are the key properties of 2-[3,5-dimethyl-4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pyrazol-1-yl]acetic acid?
2-[3,5-dimethyl-4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pyrazol-1-yl]acetic acid has a molecular weight of 380.45 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 46997775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).