2-[(2-propan-2-yl-4-propan-2-yloxy-1,3-benzothiazole-6-carbonyl)amino]acetic acid

C16H20N2O4S — CID 155641368

IUPAC2-[(2-propan-2-yl-4-propan-2-yloxy-1,3-benzothiazole-6-carbonyl)amino]acetic acid
SMILESCC(C)Oc1cc(C(=O)NCC(=O)O)cc2sc(C(C)C)nc12
InChIInChI=1S/C16H20N2O4S/c1-8(2)16-18-14-11(22-9(3)4)5-10(6-12(14)23-16)15(21)17-7-13(19)20/h5-6,8-9H,7H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyWCMFBAWXALZWRH-UHFFFAOYSA-N
MW336.41 g/mol
LogP3.02
Rot. Bonds6

About 2-[(2-propan-2-yl-4-propan-2-yloxy-1,3-benzothiazole-6-carbonyl)amino]acetic acid

2-[(2-propan-2-yl-4-propan-2-yloxy-1,3-benzothiazole-6-carbonyl)amino]acetic acid (PubChem CID 155641368) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is 2-[(2-propan-2-yl-4-propan-2-yloxy-1,3-benzothiazole-6-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2-propan-2-yl-4-propan-2-yloxy-1,3-benzothiazole-6-carbonyl)amino]acetic acid
PubChem CID155641368
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name2-[(2-propan-2-yl-4-propan-2-yloxy-1,3-benzothiazole-6-carbonyl)amino]acetic acid
SMILESCC(C)Oc1cc(C(=O)NCC(=O)O)cc2sc(C(C)C)nc12
InChIInChI=1S/C16H20N2O4S/c1-8(2)16-18-14-11(22-9(3)4)5-10(6-12(14)23-16)15(21)17-7-13(19)20/h5-6,8-9H,7H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyWCMFBAWXALZWRH-UHFFFAOYSA-N
XLogP3.02
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-propan-2-yl-4-propan-2-yloxy-1,3-benzothiazole-6-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(2-propan-2-yl-4-propan-2-yloxy-1,3-benzothiazole-6-carbonyl)amino]acetic acid (CID 155641368) is 2-[(2-propan-2-yl-4-propan-2-yloxy-1,3-benzothiazole-6-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(2-propan-2-yl-4-propan-2-yloxy-1,3-benzothiazole-6-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(2-propan-2-yl-4-propan-2-yloxy-1,3-benzothiazole-6-carbonyl)amino]acetic acid is CC(C)Oc1cc(C(=O)NCC(=O)O)cc2sc(C(C)C)nc12.
What is the InChIKey of 2-[(2-propan-2-yl-4-propan-2-yloxy-1,3-benzothiazole-6-carbonyl)amino]acetic acid?
The InChIKey is WCMFBAWXALZWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-8(2)16-18-14-11(22-9(3)4)5-10(6-12(14)23-16)15(21)17-7-13(19)20/h5-6,8-9H,7H2,1-4H3,(H,17,21)(H,19,20).
What are the key properties of 2-[(2-propan-2-yl-4-propan-2-yloxy-1,3-benzothiazole-6-carbonyl)amino]acetic acid?
2-[(2-propan-2-yl-4-propan-2-yloxy-1,3-benzothiazole-6-carbonyl)amino]acetic acid has a molecular weight of 336.41 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-propan-2-yl-4-propan-2-yloxy-1,3-benzothiazole-6-carbonyl)amino]acetic acid is sourced from PubChem (CID 155641368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).