3-hydroxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione

C13H9NO3S — CID 101363708

IUPAC3-hydroxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione
SMILESCN1/C(=C/c2c(O)c(=O)c2=O)Sc2ccccc21
InChIInChI=1S/C13H9NO3S/c1-14-8-4-2-3-5-9(8)18-10(14)6-7-11(15)13(17)12(7)16/h2-6,15H,1H3/b10-6-
InChIKeyGAZXGCHDNOZQTH-POHAHGRESA-N
MW259.29 g/mol
LogP1.53
Rot. Bonds1

About 3-hydroxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione

3-hydroxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione (PubChem CID 101363708) has the molecular formula C13H9NO3S and a molecular weight of 259.29 g/mol. Its IUPAC name is 3-hydroxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-hydroxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione
PubChem CID101363708
Molecular FormulaC13H9NO3S
Molecular Weight259.29 g/mol
Exact Mass259.03
IUPAC Name3-hydroxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione
SMILESCN1/C(=C/c2c(O)c(=O)c2=O)Sc2ccccc21
InChIInChI=1S/C13H9NO3S/c1-14-8-4-2-3-5-9(8)18-10(14)6-7-11(15)13(17)12(7)16/h2-6,15H,1H3/b10-6-
InChIKeyGAZXGCHDNOZQTH-POHAHGRESA-N
XLogP1.53
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-hydroxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione (CID 101363708) is 3-hydroxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-hydroxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-hydroxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione is CN1/C(=C/c2c(O)c(=O)c2=O)Sc2ccccc21.
What is the InChIKey of 3-hydroxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione?
The InChIKey is GAZXGCHDNOZQTH-POHAHGRESA-N. The full InChI is InChI=1S/C13H9NO3S/c1-14-8-4-2-3-5-9(8)18-10(14)6-7-11(15)13(17)12(7)16/h2-6,15H,1H3/b10-6-.
What are the key properties of 3-hydroxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione?
3-hydroxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione has a molecular weight of 259.29 g/mol, XLogP of 1.53, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 101363708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).