2-[[2-(1,3-benzothiazol-2-ylcarbamoylamino)acetyl]amino]acetic acid

C12H12N4O4S — CID 61184328

IUPAC2-[[2-(1,3-benzothiazol-2-ylcarbamoylamino)acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNC(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C12H12N4O4S/c17-9(13-6-10(18)19)5-14-11(20)16-12-15-7-3-1-2-4-8(7)21-12/h1-4H,5-6H2,(H,13,17)(H,18,19)(H2,14,15,16,20)
InChIKeyYPEYJEBAMNRZJU-UHFFFAOYSA-N
MW308.32 g/mol
LogP0.62
Rot. Bonds5

About 2-[[2-(1,3-benzothiazol-2-ylcarbamoylamino)acetyl]amino]acetic acid

2-[[2-(1,3-benzothiazol-2-ylcarbamoylamino)acetyl]amino]acetic acid (PubChem CID 61184328) has the molecular formula C12H12N4O4S and a molecular weight of 308.32 g/mol. Its IUPAC name is 2-[[2-(1,3-benzothiazol-2-ylcarbamoylamino)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(1,3-benzothiazol-2-ylcarbamoylamino)acetyl]amino]acetic acid
PubChem CID61184328
Molecular FormulaC12H12N4O4S
Molecular Weight308.32 g/mol
Exact Mass308.06
IUPAC Name2-[[2-(1,3-benzothiazol-2-ylcarbamoylamino)acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNC(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C12H12N4O4S/c17-9(13-6-10(18)19)5-14-11(20)16-12-15-7-3-1-2-4-8(7)21-12/h1-4H,5-6H2,(H,13,17)(H,18,19)(H2,14,15,16,20)
InChIKeyYPEYJEBAMNRZJU-UHFFFAOYSA-N
XLogP0.62
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 50.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]propanamide
CID 47412721
1-(1,3-benzothiazol-2-yl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
CID 47018268
1-(1,3-benzothiazol-2-yl)-3-(trideuteriomethyl)urea
CID 163322182
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
1-(1,3-benzothiazol-2-yl)-3-[(2-chlorophenyl)methyl]urea
CID 41328118
1-(1,3-benzothiazol-2-yl)-3-octylurea
CID 5018517
1-(1,3-benzothiazol-2-yl)-3-[(1-hydroxycyclopentyl)methyl]urea
CID 110902621
5-(1,3-benzothiazol-2-ylamino)-3-methyl-5-oxopentanoic acid
CID 55156366
1-(1,3-benzothiazol-2-yl)-3-[(1-hydroxycyclohexyl)methyl]urea
CID 110912916
1-(1,3-benzothiazol-2-yl)-3-methylurea;molecular hydrogen
CID 143832534
1-(1,3-benzothiazol-2-yl)-3-[[(1R,3R)-3-[(1,3-benzothiazol-2-ylcarbamoylamino)methyl]cyclohexyl]methyl]urea
CID 27190983
3-amino-N-(1,3-benzothiazol-2-yl)-3-sulfanylidenepropanamide
CID 43120469

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-benzothiazol-2-ylcarbamoylamino)acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-(1,3-benzothiazol-2-ylcarbamoylamino)acetyl]amino]acetic acid (CID 61184328) is 2-[[2-(1,3-benzothiazol-2-ylcarbamoylamino)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(1,3-benzothiazol-2-ylcarbamoylamino)acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(1,3-benzothiazol-2-ylcarbamoylamino)acetyl]amino]acetic acid is O=C(O)CNC(=O)CNC(=O)Nc1nc2ccccc2s1.
What is the InChIKey of 2-[[2-(1,3-benzothiazol-2-ylcarbamoylamino)acetyl]amino]acetic acid?
The InChIKey is YPEYJEBAMNRZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4S/c17-9(13-6-10(18)19)5-14-11(20)16-12-15-7-3-1-2-4-8(7)21-12/h1-4H,5-6H2,(H,13,17)(H,18,19)(H2,14,15,16,20).
What are the key properties of 2-[[2-(1,3-benzothiazol-2-ylcarbamoylamino)acetyl]amino]acetic acid?
2-[[2-(1,3-benzothiazol-2-ylcarbamoylamino)acetyl]amino]acetic acid has a molecular weight of 308.32 g/mol, XLogP of 0.62, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,3-benzothiazol-2-ylcarbamoylamino)acetyl]amino]acetic acid is sourced from PubChem (CID 61184328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).