(2E)-2-(5-methyl-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-ylidene)-2-phenylacetic acid

C22H17NO4S — CID 175925324

IUPAC(2E)-2-(5-methyl-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-ylidene)-2-phenylacetic acid
SMILESCc1ccc2c(c1)/C(=C(\C(=O)O)c1ccccc1)N(c1ccccc1)S2(=O)=O
InChIInChI=1S/C22H17NO4S/c1-15-12-13-19-18(14-15)21(20(22(24)25)16-8-4-2-5-9-16)23(28(19,26)27)17-10-6-3-7-11-17/h2-14H,1H3,(H,24,25)/b21-20+
InChIKeyCHZHYTYZPMUBKQ-QZQOTICOSA-N
MW391.45 g/mol
LogP4.16
Rot. Bonds3

About (2E)-2-(5-methyl-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-ylidene)-2-phenylacetic acid

(2E)-2-(5-methyl-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-ylidene)-2-phenylacetic acid (PubChem CID 175925324) has the molecular formula C22H17NO4S and a molecular weight of 391.45 g/mol. Its IUPAC name is (2E)-2-(5-methyl-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-ylidene)-2-phenylacetic acid.

Molecular Properties

Compound Name(2E)-2-(5-methyl-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-ylidene)-2-phenylacetic acid
PubChem CID175925324
Molecular FormulaC22H17NO4S
Molecular Weight391.45 g/mol
Exact Mass391.09
IUPAC Name(2E)-2-(5-methyl-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-ylidene)-2-phenylacetic acid
SMILESCc1ccc2c(c1)/C(=C(\C(=O)O)c1ccccc1)N(c1ccccc1)S2(=O)=O
InChIInChI=1S/C22H17NO4S/c1-15-12-13-19-18(14-15)21(20(22(24)25)16-8-4-2-5-9-16)23(28(19,26)27)17-10-6-3-7-11-17/h2-14H,1H3,(H,24,25)/b21-20+
InChIKeyCHZHYTYZPMUBKQ-QZQOTICOSA-N
XLogP4.16
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(5-methyl-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-ylidene)-2-phenylacetic acid?
The IUPAC name of (2E)-2-(5-methyl-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-ylidene)-2-phenylacetic acid (CID 175925324) is (2E)-2-(5-methyl-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-ylidene)-2-phenylacetic acid.
What is the SMILES notation for (2E)-2-(5-methyl-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-ylidene)-2-phenylacetic acid?
The canonical SMILES for (2E)-2-(5-methyl-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-ylidene)-2-phenylacetic acid is Cc1ccc2c(c1)/C(=C(\C(=O)O)c1ccccc1)N(c1ccccc1)S2(=O)=O.
What is the InChIKey of (2E)-2-(5-methyl-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-ylidene)-2-phenylacetic acid?
The InChIKey is CHZHYTYZPMUBKQ-QZQOTICOSA-N. The full InChI is InChI=1S/C22H17NO4S/c1-15-12-13-19-18(14-15)21(20(22(24)25)16-8-4-2-5-9-16)23(28(19,26)27)17-10-6-3-7-11-17/h2-14H,1H3,(H,24,25)/b21-20+.
What are the key properties of (2E)-2-(5-methyl-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-ylidene)-2-phenylacetic acid?
(2E)-2-(5-methyl-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-ylidene)-2-phenylacetic acid has a molecular weight of 391.45 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(5-methyl-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-ylidene)-2-phenylacetic acid is sourced from PubChem (CID 175925324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).