1-(1,3-benzothiazol-6-yl)-3-ethyl-2,4-dioxopyrimidine-5-carboxylic acid

C14H11N3O4S — CID 121248508

IUPAC1-(1,3-benzothiazol-6-yl)-3-ethyl-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCCn1c(=O)c(C(=O)O)cn(-c2ccc3ncsc3c2)c1=O
InChIInChI=1S/C14H11N3O4S/c1-2-16-12(18)9(13(19)20)6-17(14(16)21)8-3-4-10-11(5-8)22-7-15-10/h3-7H,2H2,1H3,(H,19,20)
InChIKeyIUROLOCQSINHMN-UHFFFAOYSA-N
MW317.33 g/mol
LogP1.33
Rot. Bonds3

About 1-(1,3-benzothiazol-6-yl)-3-ethyl-2,4-dioxopyrimidine-5-carboxylic acid

1-(1,3-benzothiazol-6-yl)-3-ethyl-2,4-dioxopyrimidine-5-carboxylic acid (PubChem CID 121248508) has the molecular formula C14H11N3O4S and a molecular weight of 317.33 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-6-yl)-3-ethyl-2,4-dioxopyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-benzothiazol-6-yl)-3-ethyl-2,4-dioxopyrimidine-5-carboxylic acid
PubChem CID121248508
Molecular FormulaC14H11N3O4S
Molecular Weight317.33 g/mol
Exact Mass317.05
IUPAC Name1-(1,3-benzothiazol-6-yl)-3-ethyl-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCCn1c(=O)c(C(=O)O)cn(-c2ccc3ncsc3c2)c1=O
InChIInChI=1S/C14H11N3O4S/c1-2-16-12(18)9(13(19)20)6-17(14(16)21)8-3-4-10-11(5-8)22-7-15-10/h3-7H,2H2,1H3,(H,19,20)
InChIKeyIUROLOCQSINHMN-UHFFFAOYSA-N
XLogP1.33
TPSA94.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-6-yl)-3-ethyl-2,4-dioxopyrimidine-5-carboxylic acid?
The IUPAC name of 1-(1,3-benzothiazol-6-yl)-3-ethyl-2,4-dioxopyrimidine-5-carboxylic acid (CID 121248508) is 1-(1,3-benzothiazol-6-yl)-3-ethyl-2,4-dioxopyrimidine-5-carboxylic acid.
What is the SMILES notation for 1-(1,3-benzothiazol-6-yl)-3-ethyl-2,4-dioxopyrimidine-5-carboxylic acid?
The canonical SMILES for 1-(1,3-benzothiazol-6-yl)-3-ethyl-2,4-dioxopyrimidine-5-carboxylic acid is CCn1c(=O)c(C(=O)O)cn(-c2ccc3ncsc3c2)c1=O.
What is the InChIKey of 1-(1,3-benzothiazol-6-yl)-3-ethyl-2,4-dioxopyrimidine-5-carboxylic acid?
The InChIKey is IUROLOCQSINHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4S/c1-2-16-12(18)9(13(19)20)6-17(14(16)21)8-3-4-10-11(5-8)22-7-15-10/h3-7H,2H2,1H3,(H,19,20).
What are the key properties of 1-(1,3-benzothiazol-6-yl)-3-ethyl-2,4-dioxopyrimidine-5-carboxylic acid?
1-(1,3-benzothiazol-6-yl)-3-ethyl-2,4-dioxopyrimidine-5-carboxylic acid has a molecular weight of 317.33 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-6-yl)-3-ethyl-2,4-dioxopyrimidine-5-carboxylic acid is sourced from PubChem (CID 121248508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).