2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4-dioxopyrimidin-1-yl]acetic acid

C14H10ClN3O4S — CID 10450624

IUPAC2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4-dioxopyrimidin-1-yl]acetic acid
SMILESO=C(O)Cn1ccc(=O)n(Cc2nc3cc(Cl)ccc3s2)c1=O
InChIInChI=1S/C14H10ClN3O4S/c15-8-1-2-10-9(5-8)16-11(23-10)6-18-12(19)3-4-17(14(18)22)7-13(20)21/h1-5H,6-7H2,(H,20,21)
InChIKeyRQWICELTTDJODO-UHFFFAOYSA-N
MW351.77 g/mol
LogP1.41
Rot. Bonds4

About 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4-dioxopyrimidin-1-yl]acetic acid

2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4-dioxopyrimidin-1-yl]acetic acid (PubChem CID 10450624) has the molecular formula C14H10ClN3O4S and a molecular weight of 351.77 g/mol. Its IUPAC name is 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4-dioxopyrimidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4-dioxopyrimidin-1-yl]acetic acid
PubChem CID10450624
Molecular FormulaC14H10ClN3O4S
Molecular Weight351.77 g/mol
Exact Mass351.01
IUPAC Name2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4-dioxopyrimidin-1-yl]acetic acid
SMILESO=C(O)Cn1ccc(=O)n(Cc2nc3cc(Cl)ccc3s2)c1=O
InChIInChI=1S/C14H10ClN3O4S/c15-8-1-2-10-9(5-8)16-11(23-10)6-18-12(19)3-4-17(14(18)22)7-13(20)21/h1-5H,6-7H2,(H,20,21)
InChIKeyRQWICELTTDJODO-UHFFFAOYSA-N
XLogP1.41
TPSA94.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.77
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4-dioxopyrimidin-1-yl]acetic acid?
The IUPAC name of 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4-dioxopyrimidin-1-yl]acetic acid (CID 10450624) is 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4-dioxopyrimidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4-dioxopyrimidin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4-dioxopyrimidin-1-yl]acetic acid is O=C(O)Cn1ccc(=O)n(Cc2nc3cc(Cl)ccc3s2)c1=O.
What is the InChIKey of 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4-dioxopyrimidin-1-yl]acetic acid?
The InChIKey is RQWICELTTDJODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O4S/c15-8-1-2-10-9(5-8)16-11(23-10)6-18-12(19)3-4-17(14(18)22)7-13(20)21/h1-5H,6-7H2,(H,20,21).
What are the key properties of 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4-dioxopyrimidin-1-yl]acetic acid?
2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4-dioxopyrimidin-1-yl]acetic acid has a molecular weight of 351.77 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4-dioxopyrimidin-1-yl]acetic acid is sourced from PubChem (CID 10450624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).