(2S)-3-hydroxy-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]propanoic acid

C12H13N3O4S — CID 61182256

IUPAC(2S)-3-hydroxy-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]propanoic acid
SMILESCc1ccc2nc(NC(=O)N[C@@H](CO)C(=O)O)sc2c1
InChIInChI=1S/C12H13N3O4S/c1-6-2-3-7-9(4-6)20-12(14-7)15-11(19)13-8(5-16)10(17)18/h2-4,8,16H,5H2,1H3,(H,17,18)(H2,13,14,15,19)/t8-/m0/s1
InChIKeySWJYUTZYOBVNNF-QMMMGPOBSA-N
MW295.32 g/mol
LogP1.17
Rot. Bonds4

About (2S)-3-hydroxy-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]propanoic acid

(2S)-3-hydroxy-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]propanoic acid (PubChem CID 61182256) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]propanoic acid
PubChem CID61182256
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name(2S)-3-hydroxy-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]propanoic acid
SMILESCc1ccc2nc(NC(=O)N[C@@H](CO)C(=O)O)sc2c1
InChIInChI=1S/C12H13N3O4S/c1-6-2-3-7-9(4-6)20-12(14-7)15-11(19)13-8(5-16)10(17)18/h2-4,8,16H,5H2,1H3,(H,17,18)(H2,13,14,15,19)/t8-/m0/s1
InChIKeySWJYUTZYOBVNNF-QMMMGPOBSA-N
XLogP1.17
TPSA111.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-(6-methyl-1,3-benzothiazol-2-yl)-3-propan-2-ylurea
CID 47173430
2-hydroxy-4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]butanoic acid
CID 107837907
(2S)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide
CID 681042
1-benzyl-3-(6-methyl-1,3-benzothiazol-2-yl)urea
CID 42733059
[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]phosphonic acid
CID 23933114
2-acetamido-N-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbutanamide
CID 4595846
2-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 836502
N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 682912
1-cyclohexyl-3-(6-methyl-1,3-benzothiazol-2-yl)urea
CID 898347
N-(2-hydroxyethyl)-N'-(6-methyl-1,3-benzothiazol-2-yl)butanediamide
CID 2067233
N-(6-methyl-1,3-benzothiazol-2-yl)-2-[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylacetamide
CID 43936631
6-amino-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)heptanamide
CID 65293190

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]propanoic acid (CID 61182256) is (2S)-3-hydroxy-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]propanoic acid is Cc1ccc2nc(NC(=O)N[C@@H](CO)C(=O)O)sc2c1.
What is the InChIKey of (2S)-3-hydroxy-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]propanoic acid?
The InChIKey is SWJYUTZYOBVNNF-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13N3O4S/c1-6-2-3-7-9(4-6)20-12(14-7)15-11(19)13-8(5-16)10(17)18/h2-4,8,16H,5H2,1H3,(H,17,18)(H2,13,14,15,19)/t8-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]propanoic acid?
(2S)-3-hydroxy-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]propanoic acid has a molecular weight of 295.32 g/mol, XLogP of 1.17, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]propanoic acid is sourced from PubChem (CID 61182256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).