2-(1,3-benzothiazol-6-ylcarbamoylamino)-4-methylsulfanylbutanoic acid

C13H15N3O3S2 — CID 103995980

IUPAC2-(1,3-benzothiazol-6-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)Nc1ccc2ncsc2c1)C(=O)O
InChIInChI=1S/C13H15N3O3S2/c1-20-5-4-10(12(17)18)16-13(19)15-8-2-3-9-11(6-8)21-7-14-9/h2-3,6-7,10H,4-5H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyWFCAETQSIIFZRL-UHFFFAOYSA-N
MW325.42 g/mol
LogP2.62
Rot. Bonds6

About 2-(1,3-benzothiazol-6-ylcarbamoylamino)-4-methylsulfanylbutanoic acid

2-(1,3-benzothiazol-6-ylcarbamoylamino)-4-methylsulfanylbutanoic acid (PubChem CID 103995980) has the molecular formula C13H15N3O3S2 and a molecular weight of 325.42 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-6-ylcarbamoylamino)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-(1,3-benzothiazol-6-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
PubChem CID103995980
Molecular FormulaC13H15N3O3S2
Molecular Weight325.42 g/mol
Exact Mass325.06
IUPAC Name2-(1,3-benzothiazol-6-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)Nc1ccc2ncsc2c1)C(=O)O
InChIInChI=1S/C13H15N3O3S2/c1-20-5-4-10(12(17)18)16-13(19)15-8-2-3-9-11(6-8)21-7-14-9/h2-3,6-7,10H,4-5H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyWFCAETQSIIFZRL-UHFFFAOYSA-N
XLogP2.62
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(1,3-benzothiazol-6-ylcarbamoylamino)butanedioic acid
CID 107806125
(2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 2025963
(2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910312
(2S)-2-[(4-ethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 2044140
2-[(4-aminophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 108896964
bis((2S)-2-[(3-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid);sulfur dioxide
CID 135183844
2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 82860101
(2S)-2-[(4-cyanophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 28509770
(2R)-2-[(4-chloro-3-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910038
2-[(1,3-benzothiazol-6-ylcarbamoylamino)methyl]-3-methylbutanoic acid
CID 107806076
(2S)-2-[[4-(dimethylamino)phenyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61203719
(2R)-2-[(4-carbamoylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104909796

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-6-ylcarbamoylamino)-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-(1,3-benzothiazol-6-ylcarbamoylamino)-4-methylsulfanylbutanoic acid (CID 103995980) is 2-(1,3-benzothiazol-6-ylcarbamoylamino)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-(1,3-benzothiazol-6-ylcarbamoylamino)-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-(1,3-benzothiazol-6-ylcarbamoylamino)-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)Nc1ccc2ncsc2c1)C(=O)O.
What is the InChIKey of 2-(1,3-benzothiazol-6-ylcarbamoylamino)-4-methylsulfanylbutanoic acid?
The InChIKey is WFCAETQSIIFZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S2/c1-20-5-4-10(12(17)18)16-13(19)15-8-2-3-9-11(6-8)21-7-14-9/h2-3,6-7,10H,4-5H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-(1,3-benzothiazol-6-ylcarbamoylamino)-4-methylsulfanylbutanoic acid?
2-(1,3-benzothiazol-6-ylcarbamoylamino)-4-methylsulfanylbutanoic acid has a molecular weight of 325.42 g/mol, XLogP of 2.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-6-ylcarbamoylamino)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 103995980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).