2-[4-(thiatriazol-5-ylcarbamoyl)thiomorpholin-3-yl]acetic acid

C8H11N5O3S2 — CID 114913395

IUPAC2-[4-(thiatriazol-5-ylcarbamoyl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)Nc1nnns1
InChIInChI=1S/C8H11N5O3S2/c14-6(15)3-5-4-17-2-1-13(5)8(16)9-7-10-11-12-18-7/h5H,1-4H2,(H,14,15)(H,9,10,12,16)
InChIKeyFICLIGAZYUZRFH-UHFFFAOYSA-N
MW289.34 g/mol
LogP0.36
Rot. Bonds3

About 2-[4-(thiatriazol-5-ylcarbamoyl)thiomorpholin-3-yl]acetic acid

2-[4-(thiatriazol-5-ylcarbamoyl)thiomorpholin-3-yl]acetic acid (PubChem CID 114913395) has the molecular formula C8H11N5O3S2 and a molecular weight of 289.34 g/mol. Its IUPAC name is 2-[4-(thiatriazol-5-ylcarbamoyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(thiatriazol-5-ylcarbamoyl)thiomorpholin-3-yl]acetic acid
PubChem CID114913395
Molecular FormulaC8H11N5O3S2
Molecular Weight289.34 g/mol
Exact Mass289.03
IUPAC Name2-[4-(thiatriazol-5-ylcarbamoyl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)Nc1nnns1
InChIInChI=1S/C8H11N5O3S2/c14-6(15)3-5-4-17-2-1-13(5)8(16)9-7-10-11-12-18-7/h5H,1-4H2,(H,14,15)(H,9,10,12,16)
InChIKeyFICLIGAZYUZRFH-UHFFFAOYSA-N
XLogP0.36
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 107642612
2-[4-[(1-methylpyrazol-4-yl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66445704
2-[1-(thiatriazol-5-ylcarbamoyl)azetidin-3-yl]acetic acid
CID 114913556
2-[4-[(5-methyl-3-pyridinyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 107586090
2-[4-[(2,4-dichlorophenyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66443337
2-[8-(thiatriazol-5-ylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 114913490
2-[4-[(2-cyanophenyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66443344
2-[4-[(5-fluoro-2-methylphenyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66444323
2-[4-(2-methylsulfanylacetyl)thiomorpholin-3-yl]acetic acid
CID 66443082
2-[4-[(3-methylsulfanylphenyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66444509
2-[4-(3,3,3-trifluoropropylcarbamoyl)thiomorpholin-3-yl]acetic acid
CID 66443812
2-[4-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)thiomorpholin-3-yl]acetic acid
CID 106403160

Frequently Asked Questions

What is the IUPAC name of 2-[4-(thiatriazol-5-ylcarbamoyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(thiatriazol-5-ylcarbamoyl)thiomorpholin-3-yl]acetic acid (CID 114913395) is 2-[4-(thiatriazol-5-ylcarbamoyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(thiatriazol-5-ylcarbamoyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(thiatriazol-5-ylcarbamoyl)thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1C(=O)Nc1nnns1.
What is the InChIKey of 2-[4-(thiatriazol-5-ylcarbamoyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is FICLIGAZYUZRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5O3S2/c14-6(15)3-5-4-17-2-1-13(5)8(16)9-7-10-11-12-18-7/h5H,1-4H2,(H,14,15)(H,9,10,12,16).
What are the key properties of 2-[4-(thiatriazol-5-ylcarbamoyl)thiomorpholin-3-yl]acetic acid?
2-[4-(thiatriazol-5-ylcarbamoyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 289.34 g/mol, XLogP of 0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(thiatriazol-5-ylcarbamoyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 114913395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).