4-(1,3-benzothiazol-2-ylmethyl)thiomorpholine-3-carboxylic acid

C13H14N2O2S2 — CID 82908778

IUPAC4-(1,3-benzothiazol-2-ylmethyl)thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1Cc1nc2ccccc2s1
InChIInChI=1S/C13H14N2O2S2/c16-13(17)10-8-18-6-5-15(10)7-12-14-9-3-1-2-4-11(9)19-12/h1-4,10H,5-8H2,(H,16,17)
InChIKeyIIMIDLRBFXUDOQ-UHFFFAOYSA-N
MW294.40 g/mol
LogP2.30
Rot. Bonds3

About 4-(1,3-benzothiazol-2-ylmethyl)thiomorpholine-3-carboxylic acid

4-(1,3-benzothiazol-2-ylmethyl)thiomorpholine-3-carboxylic acid (PubChem CID 82908778) has the molecular formula C13H14N2O2S2 and a molecular weight of 294.40 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylmethyl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylmethyl)thiomorpholine-3-carboxylic acid
PubChem CID82908778
Molecular FormulaC13H14N2O2S2
Molecular Weight294.40 g/mol
Exact Mass294.05
IUPAC Name4-(1,3-benzothiazol-2-ylmethyl)thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1Cc1nc2ccccc2s1
InChIInChI=1S/C13H14N2O2S2/c16-13(17)10-8-18-6-5-15(10)7-12-14-9-3-1-2-4-11(9)19-12/h1-4,10H,5-8H2,(H,16,17)
InChIKeyIIMIDLRBFXUDOQ-UHFFFAOYSA-N
XLogP2.30
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzothiazol-2-ylmethyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102784109
1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylic acid
CID 18526453
4-[(3-chloro-1-benzothiophen-2-yl)methyl]thiomorpholine-3-carboxylic acid
CID 82905466
1-(1,3-benzothiazol-2-ylmethyl)-N'-hydroxypyrrolidine-2-carboximidamide
CID 104631136
(2S)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 53211320
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
1-(1,3-benzothiazol-2-ylmethyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 47055497
2-[(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,3-benzothiazole
CID 17481056
(2S)-1-[5-(1,3-benzothiazol-2-yl)pentanoyl]pyrrolidine-2-carboxylic acid
CID 119365501
1-[1-(1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-yl]propan-2-ol
CID 115758778
(2R)-4-(1,3-benzothiazol-2-yl)-1-(pyridin-2-ylmethyl)piperazine-2-carboxylic acid
CID 98771759
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-cyclopentylmethanone
CID 9238768

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylmethyl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(1,3-benzothiazol-2-ylmethyl)thiomorpholine-3-carboxylic acid (CID 82908778) is 4-(1,3-benzothiazol-2-ylmethyl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylmethyl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylmethyl)thiomorpholine-3-carboxylic acid is O=C(O)C1CSCCN1Cc1nc2ccccc2s1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylmethyl)thiomorpholine-3-carboxylic acid?
The InChIKey is IIMIDLRBFXUDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S2/c16-13(17)10-8-18-6-5-15(10)7-12-14-9-3-1-2-4-11(9)19-12/h1-4,10H,5-8H2,(H,16,17).
What are the key properties of 4-(1,3-benzothiazol-2-ylmethyl)thiomorpholine-3-carboxylic acid?
4-(1,3-benzothiazol-2-ylmethyl)thiomorpholine-3-carboxylic acid has a molecular weight of 294.40 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylmethyl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82908778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).