4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pentanoic acid

C14H18N2O4S2 — CID 3237588

IUPAC4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pentanoic acid
SMILESCc1nc2ccc(S(=O)(=O)NC(CC(C)C)C(=O)O)cc2s1
InChIInChI=1S/C14H18N2O4S2/c1-8(2)6-12(14(17)18)16-22(19,20)10-4-5-11-13(7-10)21-9(3)15-11/h4-5,7-8,12,16H,6H2,1-3H3,(H,17,18)
InChIKeyWKWMEGMGRRDHPN-UHFFFAOYSA-N
MW342.44 g/mol
LogP2.38
Rot. Bonds6

About 4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pentanoic acid

4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pentanoic acid (PubChem CID 3237588) has the molecular formula C14H18N2O4S2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pentanoic acid
PubChem CID3237588
Molecular FormulaC14H18N2O4S2
Molecular Weight342.44 g/mol
Exact Mass342.07
IUPAC Name4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pentanoic acid
SMILESCc1nc2ccc(S(=O)(=O)NC(CC(C)C)C(=O)O)cc2s1
InChIInChI=1S/C14H18N2O4S2/c1-8(2)6-12(14(17)18)16-22(19,20)10-4-5-11-13(7-10)21-9(3)15-11/h4-5,7-8,12,16H,6H2,1-3H3,(H,17,18)
InChIKeyWKWMEGMGRRDHPN-UHFFFAOYSA-N
XLogP2.38
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pentanoic acid?
The IUPAC name of 4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pentanoic acid (CID 3237588) is 4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pentanoic acid is Cc1nc2ccc(S(=O)(=O)NC(CC(C)C)C(=O)O)cc2s1.
What is the InChIKey of 4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pentanoic acid?
The InChIKey is WKWMEGMGRRDHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S2/c1-8(2)6-12(14(17)18)16-22(19,20)10-4-5-11-13(7-10)21-9(3)15-11/h4-5,7-8,12,16H,6H2,1-3H3,(H,17,18).
What are the key properties of 4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pentanoic acid?
4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pentanoic acid has a molecular weight of 342.44 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pentanoic acid is sourced from PubChem (CID 3237588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).