2-hydroxy-4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]butanoic acid

C13H15N3O4S — CID 107837907

IUPAC2-hydroxy-4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]butanoic acid
SMILESCc1ccc2nc(NC(=O)NCCC(O)C(=O)O)sc2c1
InChIInChI=1S/C13H15N3O4S/c1-7-2-3-8-10(6-7)21-13(15-8)16-12(20)14-5-4-9(17)11(18)19/h2-3,6,9,17H,4-5H2,1H3,(H,18,19)(H2,14,15,16,20)
InChIKeyFYTUSSXCTJSVHG-UHFFFAOYSA-N
MW309.35 g/mol
LogP1.56
Rot. Bonds5

About 2-hydroxy-4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]butanoic acid

2-hydroxy-4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]butanoic acid (PubChem CID 107837907) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is 2-hydroxy-4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]butanoic acid
PubChem CID107837907
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name2-hydroxy-4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]butanoic acid
SMILESCc1ccc2nc(NC(=O)NCCC(O)C(=O)O)sc2c1
InChIInChI=1S/C13H15N3O4S/c1-7-2-3-8-10(6-7)21-13(15-8)16-12(20)14-5-4-9(17)11(18)19/h2-3,6,9,17H,4-5H2,1H3,(H,18,19)(H2,14,15,16,20)
InChIKeyFYTUSSXCTJSVHG-UHFFFAOYSA-N
XLogP1.56
TPSA111.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-3-(6-methyl-1,3-benzothiazol-2-yl)urea
CID 42733059
(2S)-3-hydroxy-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]propanoic acid
CID 61182256
1-(6-methyl-1,3-benzothiazol-2-yl)-3-propan-2-ylurea
CID 47173430
(2S)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide
CID 681042
[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]phosphonic acid
CID 23933114
3-[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]propanoic acid
CID 61183125
(2S)-2-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid
CID 107841233
N-(2-hydroxyethyl)-N'-(6-methyl-1,3-benzothiazol-2-yl)butanediamide
CID 2067233
3-(tert-butylamino)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 60851102
N-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl]acetamide
CID 79143005
2-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 836502
[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-hydroxy-2-phenylacetate
CID 23828313

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]butanoic acid?
The IUPAC name of 2-hydroxy-4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]butanoic acid (CID 107837907) is 2-hydroxy-4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]butanoic acid.
What is the SMILES notation for 2-hydroxy-4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]butanoic acid?
The canonical SMILES for 2-hydroxy-4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]butanoic acid is Cc1ccc2nc(NC(=O)NCCC(O)C(=O)O)sc2c1.
What is the InChIKey of 2-hydroxy-4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]butanoic acid?
The InChIKey is FYTUSSXCTJSVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-7-2-3-8-10(6-7)21-13(15-8)16-12(20)14-5-4-9(17)11(18)19/h2-3,6,9,17H,4-5H2,1H3,(H,18,19)(H2,14,15,16,20).
What are the key properties of 2-hydroxy-4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]butanoic acid?
2-hydroxy-4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]butanoic acid has a molecular weight of 309.35 g/mol, XLogP of 1.56, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]butanoic acid is sourced from PubChem (CID 107837907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).