3-(2,4-dioxopyrimidin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide

C14H16N4O3S — CID 17016045

IUPAC3-(2,4-dioxopyrimidin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
SMILESO=C(CCn1ccc(=O)[nH]c1=O)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C14H16N4O3S/c19-11(5-7-18-8-6-12(20)17-14(18)21)16-13-15-9-3-1-2-4-10(9)22-13/h6,8H,1-5,7H2,(H,15,16,19)(H,17,20,21)
InChIKeyMTGYXFJFJGBLJF-UHFFFAOYSA-N
MW320.37 g/mol
LogP0.90
Rot. Bonds4

About 3-(2,4-dioxopyrimidin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide

3-(2,4-dioxopyrimidin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide (PubChem CID 17016045) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is 3-(2,4-dioxopyrimidin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(2,4-dioxopyrimidin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
PubChem CID17016045
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Name3-(2,4-dioxopyrimidin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
SMILESO=C(CCn1ccc(=O)[nH]c1=O)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C14H16N4O3S/c19-11(5-7-18-8-6-12(20)17-14(18)21)16-13-15-9-3-1-2-4-10(9)22-13/h6,8H,1-5,7H2,(H,15,16,19)(H,17,20,21)
InChIKeyMTGYXFJFJGBLJF-UHFFFAOYSA-N
XLogP0.90
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dioxopyrimidin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 3-(2,4-dioxopyrimidin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide (CID 17016045) is 3-(2,4-dioxopyrimidin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for 3-(2,4-dioxopyrimidin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 3-(2,4-dioxopyrimidin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide is O=C(CCn1ccc(=O)[nH]c1=O)Nc1nc2c(s1)CCCC2.
What is the InChIKey of 3-(2,4-dioxopyrimidin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is MTGYXFJFJGBLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c19-11(5-7-18-8-6-12(20)17-14(18)21)16-13-15-9-3-1-2-4-10(9)22-13/h6,8H,1-5,7H2,(H,15,16,19)(H,17,20,21).
What are the key properties of 3-(2,4-dioxopyrimidin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
3-(2,4-dioxopyrimidin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 320.37 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dioxopyrimidin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 17016045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).