(2-amino-1,3-benzothiazol-6-yl)methanol;2-hydroxybutanedioic acid

C12H14N2O6S — CID 174896262

IUPAC(2-amino-1,3-benzothiazol-6-yl)methanol;2-hydroxybutanedioic acid
SMILESNc1nc2ccc(CO)cc2s1.O=C(O)CC(O)C(=O)O
InChIInChI=1S/C8H8N2OS.C4H6O5/c9-8-10-6-2-1-5(4-11)3-7(6)12-8;5-2(4(8)9)1-3(6)7/h1-3,11H,4H2,(H2,9,10);2,5H,1H2,(H,6,7)(H,8,9)
InChIKeyNFBGGRCHJWVIMY-UHFFFAOYSA-N
MW314.32 g/mol
LogP0.28
Rot. Bonds4

About (2-amino-1,3-benzothiazol-6-yl)methanol;2-hydroxybutanedioic acid

(2-amino-1,3-benzothiazol-6-yl)methanol;2-hydroxybutanedioic acid (PubChem CID 174896262) has the molecular formula C12H14N2O6S and a molecular weight of 314.32 g/mol. Its IUPAC name is (2-amino-1,3-benzothiazol-6-yl)methanol;2-hydroxybutanedioic acid.

Molecular Properties

Compound Name(2-amino-1,3-benzothiazol-6-yl)methanol;2-hydroxybutanedioic acid
PubChem CID174896262
Molecular FormulaC12H14N2O6S
Molecular Weight314.32 g/mol
Exact Mass314.06
IUPAC Name(2-amino-1,3-benzothiazol-6-yl)methanol;2-hydroxybutanedioic acid
SMILESNc1nc2ccc(CO)cc2s1.O=C(O)CC(O)C(=O)O
InChIInChI=1S/C8H8N2OS.C4H6O5/c9-8-10-6-2-1-5(4-11)3-7(6)12-8;5-2(4(8)9)1-3(6)7/h1-3,11H,4H2,(H2,9,10);2,5H,1H2,(H,6,7)(H,8,9)
InChIKeyNFBGGRCHJWVIMY-UHFFFAOYSA-N
XLogP0.28
TPSA153.97 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 50.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2-amino-1,3-benzothiazol-6-yl)methyl]butanoic acid
CID 116999798
(2-amino-1,3-benzothiazol-6-yl)methanol;nitro benzoate
CID 174743674
4-(2-amino-1,3-benzothiazol-6-yl)-3,3-dimethylbutanoic acid
CID 116999762
6-(2-methylpropyl)-1,3-benzothiazol-2-amine
CID 20771989
5-(2-amino-1,3-benzothiazol-6-yl)pentan-2-one
CID 116999772
(2R)-2-[(2-amino-1,3-benzothiazole-6-carbonyl)amino]-4-hydroxybutanoic acid
CID 107825033
(2-benzyl-1,3-benzothiazol-6-yl)methanol
CID 177267046
6-(ethylaminomethyl)-1,3-benzothiazol-2-amine
CID 65348658
6-(2-ethylbutyl)-1,3-benzothiazol-2-amine
CID 118873963
ethyl 2-hydroxy-3-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]sulfanyl]propanoate
CID 170537183
6-(benzenesulfonylmethyl)-1,3-benzothiazol-2-amine
CID 20983952
2-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-6-N-[(2R)-1-hydroxypropan-2-yl]pyridine-2,6-dicarboxamide
CID 59406322

Frequently Asked Questions

What is the IUPAC name of (2-amino-1,3-benzothiazol-6-yl)methanol;2-hydroxybutanedioic acid?
The IUPAC name of (2-amino-1,3-benzothiazol-6-yl)methanol;2-hydroxybutanedioic acid (CID 174896262) is (2-amino-1,3-benzothiazol-6-yl)methanol;2-hydroxybutanedioic acid.
What is the SMILES notation for (2-amino-1,3-benzothiazol-6-yl)methanol;2-hydroxybutanedioic acid?
The canonical SMILES for (2-amino-1,3-benzothiazol-6-yl)methanol;2-hydroxybutanedioic acid is Nc1nc2ccc(CO)cc2s1.O=C(O)CC(O)C(=O)O.
What is the InChIKey of (2-amino-1,3-benzothiazol-6-yl)methanol;2-hydroxybutanedioic acid?
The InChIKey is NFBGGRCHJWVIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2OS.C4H6O5/c9-8-10-6-2-1-5(4-11)3-7(6)12-8;5-2(4(8)9)1-3(6)7/h1-3,11H,4H2,(H2,9,10);2,5H,1H2,(H,6,7)(H,8,9).
What are the key properties of (2-amino-1,3-benzothiazol-6-yl)methanol;2-hydroxybutanedioic acid?
(2-amino-1,3-benzothiazol-6-yl)methanol;2-hydroxybutanedioic acid has a molecular weight of 314.32 g/mol, XLogP of 0.28, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-1,3-benzothiazol-6-yl)methanol;2-hydroxybutanedioic acid is sourced from PubChem (CID 174896262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).