[3-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]carbamic acid

C17H12N2O4S — CID 87953838

IUPAC[3-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]carbamic acid
SMILESO=C(O)Nc1cccc(-c2ccc(/C=C3/SC(=O)NC3=O)cc2)c1
InChIInChI=1S/C17H12N2O4S/c20-15-14(24-17(23)19-15)8-10-4-6-11(7-5-10)12-2-1-3-13(9-12)18-16(21)22/h1-9,18H,(H,21,22)(H,19,20,23)/b14-8+
InChIKeySLFGEQRUPKCIGT-RIYZIHGNSA-N
MW340.36 g/mol
LogP3.77
Rot. Bonds3

About [3-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]carbamic acid

[3-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]carbamic acid (PubChem CID 87953838) has the molecular formula C17H12N2O4S and a molecular weight of 340.36 g/mol. Its IUPAC name is [3-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]carbamic acid.

Molecular Properties

Compound Name[3-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]carbamic acid
PubChem CID87953838
Molecular FormulaC17H12N2O4S
Molecular Weight340.36 g/mol
Exact Mass340.05
IUPAC Name[3-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]carbamic acid
SMILESO=C(O)Nc1cccc(-c2ccc(/C=C3/SC(=O)NC3=O)cc2)c1
InChIInChI=1S/C17H12N2O4S/c20-15-14(24-17(23)19-15)8-10-4-6-11(7-5-10)12-2-1-3-13(9-12)18-16(21)22/h1-9,18H,(H,21,22)(H,19,20,23)/b14-8+
InChIKeySLFGEQRUPKCIGT-RIYZIHGNSA-N
XLogP3.77
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]carbamic acid?
The IUPAC name of [3-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]carbamic acid (CID 87953838) is [3-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]carbamic acid.
What is the SMILES notation for [3-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]carbamic acid?
The canonical SMILES for [3-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]carbamic acid is O=C(O)Nc1cccc(-c2ccc(/C=C3/SC(=O)NC3=O)cc2)c1.
What is the InChIKey of [3-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]carbamic acid?
The InChIKey is SLFGEQRUPKCIGT-RIYZIHGNSA-N. The full InChI is InChI=1S/C17H12N2O4S/c20-15-14(24-17(23)19-15)8-10-4-6-11(7-5-10)12-2-1-3-13(9-12)18-16(21)22/h1-9,18H,(H,21,22)(H,19,20,23)/b14-8+.
What are the key properties of [3-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]carbamic acid?
[3-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]carbamic acid has a molecular weight of 340.36 g/mol, XLogP of 3.77, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]carbamic acid is sourced from PubChem (CID 87953838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).