2-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

C11H15N3O4S2 — CID 80518537

IUPAC2-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCN1c1nc(C2CC2)ns1
InChIInChI=1S/C11H15N3O4S2/c15-9(16)5-8-6-20(17,18)4-3-14(8)11-12-10(13-19-11)7-1-2-7/h7-8H,1-6H2,(H,15,16)
InChIKeyKHVPFHBWTDUAKS-UHFFFAOYSA-N
MW317.39 g/mol
LogP0.49
Rot. Bonds4

About 2-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

2-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (PubChem CID 80518537) has the molecular formula C11H15N3O4S2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
PubChem CID80518537
Molecular FormulaC11H15N3O4S2
Molecular Weight317.39 g/mol
Exact Mass317.05
IUPAC Name2-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCN1c1nc(C2CC2)ns1
InChIInChI=1S/C11H15N3O4S2/c15-9(16)5-8-6-20(17,18)4-3-14(8)11-12-10(13-19-11)7-1-2-7/h7-8H,1-6H2,(H,15,16)
InChIKeyKHVPFHBWTDUAKS-UHFFFAOYSA-N
XLogP0.49
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (CID 80518537) is 2-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is O=C(O)CC1CS(=O)(=O)CCN1c1nc(C2CC2)ns1.
What is the InChIKey of 2-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is KHVPFHBWTDUAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4S2/c15-9(16)5-8-6-20(17,18)4-3-14(8)11-12-10(13-19-11)7-1-2-7/h7-8H,1-6H2,(H,15,16).
What are the key properties of 2-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
2-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 317.39 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 80518537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).