2-[[5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-1,2-benzothiazol-3-yl]methoxy]acetic acid

C16H15N3O5S — CID 54066199

IUPAC2-[[5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-1,2-benzothiazol-3-yl]methoxy]acetic acid
SMILESCc1cc(=O)n(-c2ccc3snc(COCC(=O)O)c3c2)c(=O)n1C
InChIInChI=1S/C16H15N3O5S/c1-9-5-14(20)19(16(23)18(9)2)10-3-4-13-11(6-10)12(17-25-13)7-24-8-15(21)22/h3-6H,7-8H2,1-2H3,(H,21,22)
InChIKeyKXMQFKLUUFPVKX-UHFFFAOYSA-N
MW361.38 g/mol
LogP1.06
Rot. Bonds5

About 2-[[5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-1,2-benzothiazol-3-yl]methoxy]acetic acid

2-[[5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-1,2-benzothiazol-3-yl]methoxy]acetic acid (PubChem CID 54066199) has the molecular formula C16H15N3O5S and a molecular weight of 361.38 g/mol. Its IUPAC name is 2-[[5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-1,2-benzothiazol-3-yl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-1,2-benzothiazol-3-yl]methoxy]acetic acid
PubChem CID54066199
Molecular FormulaC16H15N3O5S
Molecular Weight361.38 g/mol
Exact Mass361.07
IUPAC Name2-[[5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-1,2-benzothiazol-3-yl]methoxy]acetic acid
SMILESCc1cc(=O)n(-c2ccc3snc(COCC(=O)O)c3c2)c(=O)n1C
InChIInChI=1S/C16H15N3O5S/c1-9-5-14(20)19(16(23)18(9)2)10-3-4-13-11(6-10)12(17-25-13)7-24-8-15(21)22/h3-6H,7-8H2,1-2H3,(H,21,22)
InChIKeyKXMQFKLUUFPVKX-UHFFFAOYSA-N
XLogP1.06
TPSA103.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-1,2-benzothiazol-3-yl]methoxy]acetic acid?
The IUPAC name of 2-[[5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-1,2-benzothiazol-3-yl]methoxy]acetic acid (CID 54066199) is 2-[[5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-1,2-benzothiazol-3-yl]methoxy]acetic acid.
What is the SMILES notation for 2-[[5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-1,2-benzothiazol-3-yl]methoxy]acetic acid?
The canonical SMILES for 2-[[5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-1,2-benzothiazol-3-yl]methoxy]acetic acid is Cc1cc(=O)n(-c2ccc3snc(COCC(=O)O)c3c2)c(=O)n1C.
What is the InChIKey of 2-[[5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-1,2-benzothiazol-3-yl]methoxy]acetic acid?
The InChIKey is KXMQFKLUUFPVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5S/c1-9-5-14(20)19(16(23)18(9)2)10-3-4-13-11(6-10)12(17-25-13)7-24-8-15(21)22/h3-6H,7-8H2,1-2H3,(H,21,22).
What are the key properties of 2-[[5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-1,2-benzothiazol-3-yl]methoxy]acetic acid?
2-[[5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-1,2-benzothiazol-3-yl]methoxy]acetic acid has a molecular weight of 361.38 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-1,2-benzothiazol-3-yl]methoxy]acetic acid is sourced from PubChem (CID 54066199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).