(Z)-4-[4-(5-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid

C18H14N2O3S — CID 2265294

IUPAC(Z)-4-[4-(5-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid
SMILESCc1ccc2sc(-c3ccc(NC(=O)/C=C\C(=O)O)cc3)nc2c1
InChIInChI=1S/C18H14N2O3S/c1-11-2-7-15-14(10-11)20-18(24-15)12-3-5-13(6-4-12)19-16(21)8-9-17(22)23/h2-10H,1H3,(H,19,21)(H,22,23)/b9-8-
InChIKeyPEXIQNCFSAYDOH-HJWRWDBZSA-N
MW338.39 g/mol
LogP3.85
Rot. Bonds4

About (Z)-4-[4-(5-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid

(Z)-4-[4-(5-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid (PubChem CID 2265294) has the molecular formula C18H14N2O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is (Z)-4-[4-(5-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[4-(5-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid
PubChem CID2265294
Molecular FormulaC18H14N2O3S
Molecular Weight338.39 g/mol
Exact Mass338.07
IUPAC Name(Z)-4-[4-(5-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid
SMILESCc1ccc2sc(-c3ccc(NC(=O)/C=C\C(=O)O)cc3)nc2c1
InChIInChI=1S/C18H14N2O3S/c1-11-2-7-15-14(10-11)20-18(24-15)12-3-5-13(6-4-12)19-16(21)8-9-17(22)23/h2-10H,1H3,(H,19,21)(H,22,23)/b9-8-
InChIKeyPEXIQNCFSAYDOH-HJWRWDBZSA-N
XLogP3.85
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[4-(5-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[4-(5-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid (CID 2265294) is (Z)-4-[4-(5-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[4-(5-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[4-(5-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid is Cc1ccc2sc(-c3ccc(NC(=O)/C=C\C(=O)O)cc3)nc2c1.
What is the InChIKey of (Z)-4-[4-(5-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid?
The InChIKey is PEXIQNCFSAYDOH-HJWRWDBZSA-N. The full InChI is InChI=1S/C18H14N2O3S/c1-11-2-7-15-14(10-11)20-18(24-15)12-3-5-13(6-4-12)19-16(21)8-9-17(22)23/h2-10H,1H3,(H,19,21)(H,22,23)/b9-8-.
What are the key properties of (Z)-4-[4-(5-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid?
(Z)-4-[4-(5-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid has a molecular weight of 338.39 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[4-(5-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 2265294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).