5-(1,3-benzothiazol-2-ylcarbamoylamino)hexanoic acid

C14H17N3O3S — CID 82847204

IUPAC5-(1,3-benzothiazol-2-ylcarbamoylamino)hexanoic acid
SMILESCC(CCCC(=O)O)NC(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C14H17N3O3S/c1-9(5-4-8-12(18)19)15-13(20)17-14-16-10-6-2-3-7-11(10)21-14/h2-3,6-7,9H,4-5,8H2,1H3,(H,18,19)(H2,15,16,17,20)
InChIKeyVWCWXVNHHWJCBH-UHFFFAOYSA-N
MW307.37 g/mol
LogP3.06
Rot. Bonds6

About 5-(1,3-benzothiazol-2-ylcarbamoylamino)hexanoic acid

5-(1,3-benzothiazol-2-ylcarbamoylamino)hexanoic acid (PubChem CID 82847204) has the molecular formula C14H17N3O3S and a molecular weight of 307.37 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-ylcarbamoylamino)hexanoic acid.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-ylcarbamoylamino)hexanoic acid
PubChem CID82847204
Molecular FormulaC14H17N3O3S
Molecular Weight307.37 g/mol
Exact Mass307.10
IUPAC Name5-(1,3-benzothiazol-2-ylcarbamoylamino)hexanoic acid
SMILESCC(CCCC(=O)O)NC(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C14H17N3O3S/c1-9(5-4-8-12(18)19)15-13(20)17-14-16-10-6-2-3-7-11(10)21-14/h2-3,6-7,9H,4-5,8H2,1H3,(H,18,19)(H2,15,16,17,20)
InChIKeyVWCWXVNHHWJCBH-UHFFFAOYSA-N
XLogP3.06
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-(1,3-benzothiazol-2-ylamino)-3-methyl-5-oxopentanoic acid
CID 55156366
1-(1,3-benzothiazol-2-yl)-3-[(2R,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea
CID 97224822
1-(1,3-benzothiazol-2-yl)-3-(1-morpholin-4-ylpropan-2-yl)urea
CID 51080589
1-(1,3-benzothiazol-2-yl)-3-methylurea;molecular hydrogen
CID 143832534
1-(1,3-benzothiazol-2-yl)-3-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 97158664
1-(1,3-benzothiazol-2-yl)-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 97158663
N-(1,3-benzothiazol-2-yl)-2-methyl-3-phenylpropanamide
CID 57299473
1-(1,3-benzothiazol-2-yl)-3-(trideuteriomethyl)urea
CID 163322182
1-(1,3-benzothiazol-2-yl)-3-[1-(furan-2-yl)ethyl]urea
CID 17456971
2-[[2-(1,3-benzothiazol-2-ylcarbamoylamino)acetyl]amino]acetic acid
CID 61184328
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
(2S)-2-amino-N-(1,3-benzothiazol-2-yl)-3-methylbutanamide;hydrochloride
CID 119262464

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-ylcarbamoylamino)hexanoic acid?
The IUPAC name of 5-(1,3-benzothiazol-2-ylcarbamoylamino)hexanoic acid (CID 82847204) is 5-(1,3-benzothiazol-2-ylcarbamoylamino)hexanoic acid.
What is the SMILES notation for 5-(1,3-benzothiazol-2-ylcarbamoylamino)hexanoic acid?
The canonical SMILES for 5-(1,3-benzothiazol-2-ylcarbamoylamino)hexanoic acid is CC(CCCC(=O)O)NC(=O)Nc1nc2ccccc2s1.
What is the InChIKey of 5-(1,3-benzothiazol-2-ylcarbamoylamino)hexanoic acid?
The InChIKey is VWCWXVNHHWJCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-9(5-4-8-12(18)19)15-13(20)17-14-16-10-6-2-3-7-11(10)21-14/h2-3,6-7,9H,4-5,8H2,1H3,(H,18,19)(H2,15,16,17,20).
What are the key properties of 5-(1,3-benzothiazol-2-ylcarbamoylamino)hexanoic acid?
5-(1,3-benzothiazol-2-ylcarbamoylamino)hexanoic acid has a molecular weight of 307.37 g/mol, XLogP of 3.06, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-ylcarbamoylamino)hexanoic acid is sourced from PubChem (CID 82847204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).