4-(1,3-benzothiazole-6-carbonylamino)-4-methylpentanoic acid

C14H16N2O3S — CID 62041776

IUPAC4-(1,3-benzothiazole-6-carbonylamino)-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)c1ccc2ncsc2c1
InChIInChI=1S/C14H16N2O3S/c1-14(2,6-5-12(17)18)16-13(19)9-3-4-10-11(7-9)20-8-15-10/h3-4,7-8H,5-6H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyCXWXMOVNDVDDCJ-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.67
Rot. Bonds5

About 4-(1,3-benzothiazole-6-carbonylamino)-4-methylpentanoic acid

4-(1,3-benzothiazole-6-carbonylamino)-4-methylpentanoic acid (PubChem CID 62041776) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 4-(1,3-benzothiazole-6-carbonylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name4-(1,3-benzothiazole-6-carbonylamino)-4-methylpentanoic acid
PubChem CID62041776
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name4-(1,3-benzothiazole-6-carbonylamino)-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)c1ccc2ncsc2c1
InChIInChI=1S/C14H16N2O3S/c1-14(2,6-5-12(17)18)16-13(19)9-3-4-10-11(7-9)20-8-15-10/h3-4,7-8H,5-6H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyCXWXMOVNDVDDCJ-UHFFFAOYSA-N
XLogP2.67
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-amino-1,3-benzothiazole-6-carbonyl)amino]-4-methylpentanoic acid
CID 65349116
N-(2-amino-2-methylpropyl)-1,3-benzothiazole-6-carboxamide
CID 23111144
4-[(3-bromobenzoyl)amino]-4-methylpentanoic acid
CID 62041752
3-(1,3-benzothiazole-6-carbonylamino)butanoic acid
CID 43360749
4-[(3-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 62042184
4-methyl-4-(naphthalene-2-carbonylamino)pentanoic acid
CID 62041314
N-[(2R)-2-hydroxy-2-methyl-4-phenylbutyl]-1,3-benzothiazole-6-carboxamide
CID 99873823
4-[(4-chloro-3-methylbenzoyl)amino]-4-methylpentanoic acid
CID 112701096
4-methyl-4-(pyridine-4-carbonylamino)pentanoic acid
CID 62043256
N-(2-ethyl-2-hydroxybutyl)-1,3-benzothiazole-6-carboxamide
CID 65112231
4-[[3-[(dimethylamino)methyl]benzoyl]amino]-4-methylpentanoic acid
CID 119357228
N-(5-tert-butyl-2-hydroxyphenyl)-1,3-benzothiazole-6-carboxamide
CID 27672924

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazole-6-carbonylamino)-4-methylpentanoic acid?
The IUPAC name of 4-(1,3-benzothiazole-6-carbonylamino)-4-methylpentanoic acid (CID 62041776) is 4-(1,3-benzothiazole-6-carbonylamino)-4-methylpentanoic acid.
What is the SMILES notation for 4-(1,3-benzothiazole-6-carbonylamino)-4-methylpentanoic acid?
The canonical SMILES for 4-(1,3-benzothiazole-6-carbonylamino)-4-methylpentanoic acid is CC(C)(CCC(=O)O)NC(=O)c1ccc2ncsc2c1.
What is the InChIKey of 4-(1,3-benzothiazole-6-carbonylamino)-4-methylpentanoic acid?
The InChIKey is CXWXMOVNDVDDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-14(2,6-5-12(17)18)16-13(19)9-3-4-10-11(7-9)20-8-15-10/h3-4,7-8H,5-6H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of 4-(1,3-benzothiazole-6-carbonylamino)-4-methylpentanoic acid?
4-(1,3-benzothiazole-6-carbonylamino)-4-methylpentanoic acid has a molecular weight of 292.36 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazole-6-carbonylamino)-4-methylpentanoic acid is sourced from PubChem (CID 62041776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).