2-(1,3-benzothiazol-2-ylcarbamoylamino)-2-methylpropanoic acid

C12H13N3O3S — CID 61264574

IUPAC2-(1,3-benzothiazol-2-ylcarbamoylamino)-2-methylpropanoic acid
SMILESCC(C)(NC(=O)Nc1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C12H13N3O3S/c1-12(2,9(16)17)15-10(18)14-11-13-7-5-3-4-6-8(7)19-11/h3-6H,1-2H3,(H,16,17)(H2,13,14,15,18)
InChIKeyQBDKCMGPRIYSOD-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.28
Rot. Bonds3

About 2-(1,3-benzothiazol-2-ylcarbamoylamino)-2-methylpropanoic acid

2-(1,3-benzothiazol-2-ylcarbamoylamino)-2-methylpropanoic acid (PubChem CID 61264574) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylcarbamoylamino)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylcarbamoylamino)-2-methylpropanoic acid
PubChem CID61264574
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name2-(1,3-benzothiazol-2-ylcarbamoylamino)-2-methylpropanoic acid
SMILESCC(C)(NC(=O)Nc1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C12H13N3O3S/c1-12(2,9(16)17)15-10(18)14-11-13-7-5-3-4-6-8(7)19-11/h3-6H,1-2H3,(H,16,17)(H2,13,14,15,18)
InChIKeyQBDKCMGPRIYSOD-UHFFFAOYSA-N
XLogP2.28
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzothiazol-2-ylamino)-2,2-dimethyl-3-oxopropanoic acid
CID 82813676
1-(1,3-benzothiazol-2-yl)-3-(trideuteriomethyl)urea
CID 163322182
N-(1,3-benzothiazol-2-yl)-2-hydroxy-2-methylpropanamide
CID 103429378
1-(1,3-benzothiazol-2-yl)-3-methylurea;molecular hydrogen
CID 143832534
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
N-(1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide
CID 710830
N-(1,3-benzothiazol-2-yl)-2-(tert-butylamino)acetamide
CID 47840976
2-(1,3-benzothiazol-2-ylcarbamoylamino)benzoic acid
CID 165368088
1-(1,3-benzothiazol-2-yl)-3-octylurea
CID 5018517
1-(1,3-benzothiazol-2-yl)-3-pyridin-2-ylurea
CID 110491805
disodium;1-(1,3-benzothiazol-2-yl)-3-phosphonatourea
CID 44653892
2-amino-N-(1,3-benzothiazol-2-yl)-2-methylpentanamide
CID 60846825

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylcarbamoylamino)-2-methylpropanoic acid?
The IUPAC name of 2-(1,3-benzothiazol-2-ylcarbamoylamino)-2-methylpropanoic acid (CID 61264574) is 2-(1,3-benzothiazol-2-ylcarbamoylamino)-2-methylpropanoic acid.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylcarbamoylamino)-2-methylpropanoic acid?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylcarbamoylamino)-2-methylpropanoic acid is CC(C)(NC(=O)Nc1nc2ccccc2s1)C(=O)O.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylcarbamoylamino)-2-methylpropanoic acid?
The InChIKey is QBDKCMGPRIYSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-12(2,9(16)17)15-10(18)14-11-13-7-5-3-4-6-8(7)19-11/h3-6H,1-2H3,(H,16,17)(H2,13,14,15,18).
What are the key properties of 2-(1,3-benzothiazol-2-ylcarbamoylamino)-2-methylpropanoic acid?
2-(1,3-benzothiazol-2-ylcarbamoylamino)-2-methylpropanoic acid has a molecular weight of 279.32 g/mol, XLogP of 2.28, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylcarbamoylamino)-2-methylpropanoic acid is sourced from PubChem (CID 61264574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).