(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)but-2-enedioic acid

C11H7NO5S — CID 70435645

IUPAC(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)but-2-enedioic acid
SMILESO=C(O)/C=C(\Sc1nc2ccccc2o1)C(=O)O
InChIInChI=1S/C11H7NO5S/c13-9(14)5-8(10(15)16)18-11-12-6-3-1-2-4-7(6)17-11/h1-5H,(H,13,14)(H,15,16)/b8-5-
InChIKeyFUGUTUCLWULKLW-YVMONPNESA-N
MW265.25 g/mol
LogP1.97
Rot. Bonds4

About (Z)-2-(1,3-benzoxazol-2-ylsulfanyl)but-2-enedioic acid

(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)but-2-enedioic acid (PubChem CID 70435645) has the molecular formula C11H7NO5S and a molecular weight of 265.25 g/mol. Its IUPAC name is (Z)-2-(1,3-benzoxazol-2-ylsulfanyl)but-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)but-2-enedioic acid
PubChem CID70435645
Molecular FormulaC11H7NO5S
Molecular Weight265.25 g/mol
Exact Mass265.00
IUPAC Name(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)but-2-enedioic acid
SMILESO=C(O)/C=C(\Sc1nc2ccccc2o1)C(=O)O
InChIInChI=1S/C11H7NO5S/c13-9(14)5-8(10(15)16)18-11-12-6-3-1-2-4-7(6)17-11/h1-5H,(H,13,14)(H,15,16)/b8-5-
InChIKeyFUGUTUCLWULKLW-YVMONPNESA-N
XLogP1.97
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.25
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-phenylprop-2-enoic acid
CID 124657884
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enoic acid
CID 8705629
S-(1,3-benzoxazol-2-yl) benzenecarbothioate
CID 794341
(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 124658030
(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[5-(2-cyanophenyl)furan-2-yl]prop-2-enoic acid
CID 124658012
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 8705641
(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(2,5-dimethoxyphenyl)prop-2-enoic acid
CID 8705557
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-bromo-5-(dimethylamino)furan-2-yl]prop-2-enoic acid
CID 8705704
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enoic acid
CID 8705747
(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(5-bromo-2-methoxyphenyl)prop-2-enoic acid
CID 8705621
(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(5-chloro-2-methoxyphenyl)prop-2-enoic acid
CID 8705732
3-[5-[(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-2-carboxyethenyl]furan-2-yl]benzoic acid
CID 124657850

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,3-benzoxazol-2-ylsulfanyl)but-2-enedioic acid?
The IUPAC name of (Z)-2-(1,3-benzoxazol-2-ylsulfanyl)but-2-enedioic acid (CID 70435645) is (Z)-2-(1,3-benzoxazol-2-ylsulfanyl)but-2-enedioic acid.
What is the SMILES notation for (Z)-2-(1,3-benzoxazol-2-ylsulfanyl)but-2-enedioic acid?
The canonical SMILES for (Z)-2-(1,3-benzoxazol-2-ylsulfanyl)but-2-enedioic acid is O=C(O)/C=C(\Sc1nc2ccccc2o1)C(=O)O.
What is the InChIKey of (Z)-2-(1,3-benzoxazol-2-ylsulfanyl)but-2-enedioic acid?
The InChIKey is FUGUTUCLWULKLW-YVMONPNESA-N. The full InChI is InChI=1S/C11H7NO5S/c13-9(14)5-8(10(15)16)18-11-12-6-3-1-2-4-7(6)17-11/h1-5H,(H,13,14)(H,15,16)/b8-5-.
What are the key properties of (Z)-2-(1,3-benzoxazol-2-ylsulfanyl)but-2-enedioic acid?
(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)but-2-enedioic acid has a molecular weight of 265.25 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1,3-benzoxazol-2-ylsulfanyl)but-2-enedioic acid is sourced from PubChem (CID 70435645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).