4-(4-methoxyanilino)-5-[(E)-(2-oxoquinolin-3-ylidene)methyl]-3H-1,3-thiazol-2-one

C20H15N3O3S — CID 137277299

IUPAC4-(4-methoxyanilino)-5-[(E)-(2-oxoquinolin-3-ylidene)methyl]-3H-1,3-thiazol-2-one
SMILESCOc1ccc(Nc2[nH]c(=O)sc2/C=C2\C=c3ccccc3=NC2=O)cc1
InChIInChI=1S/C20H15N3O3S/c1-26-15-8-6-14(7-9-15)21-18-17(27-20(25)23-18)11-13-10-12-4-2-3-5-16(12)22-19(13)24/h2-11,21H,1H3,(H,23,25)/b13-11+
InChIKeyPLCTXHJWMRRBIM-ACCUITESSA-N
MW377.43 g/mol
LogP2.21
Rot. Bonds4

About 4-(4-methoxyanilino)-5-[(E)-(2-oxoquinolin-3-ylidene)methyl]-3H-1,3-thiazol-2-one

4-(4-methoxyanilino)-5-[(E)-(2-oxoquinolin-3-ylidene)methyl]-3H-1,3-thiazol-2-one (PubChem CID 137277299) has the molecular formula C20H15N3O3S and a molecular weight of 377.43 g/mol. Its IUPAC name is 4-(4-methoxyanilino)-5-[(E)-(2-oxoquinolin-3-ylidene)methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-(4-methoxyanilino)-5-[(E)-(2-oxoquinolin-3-ylidene)methyl]-3H-1,3-thiazol-2-one
PubChem CID137277299
Molecular FormulaC20H15N3O3S
Molecular Weight377.43 g/mol
Exact Mass377.08
IUPAC Name4-(4-methoxyanilino)-5-[(E)-(2-oxoquinolin-3-ylidene)methyl]-3H-1,3-thiazol-2-one
SMILESCOc1ccc(Nc2[nH]c(=O)sc2/C=C2\C=c3ccccc3=NC2=O)cc1
InChIInChI=1S/C20H15N3O3S/c1-26-15-8-6-14(7-9-15)21-18-17(27-20(25)23-18)11-13-10-12-4-2-3-5-16(12)22-19(13)24/h2-11,21H,1H3,(H,23,25)/b13-11+
InChIKeyPLCTXHJWMRRBIM-ACCUITESSA-N
XLogP2.21
TPSA83.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 52.21
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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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyanilino)-5-[(E)-(2-oxoquinolin-3-ylidene)methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-(4-methoxyanilino)-5-[(E)-(2-oxoquinolin-3-ylidene)methyl]-3H-1,3-thiazol-2-one (CID 137277299) is 4-(4-methoxyanilino)-5-[(E)-(2-oxoquinolin-3-ylidene)methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-(4-methoxyanilino)-5-[(E)-(2-oxoquinolin-3-ylidene)methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-(4-methoxyanilino)-5-[(E)-(2-oxoquinolin-3-ylidene)methyl]-3H-1,3-thiazol-2-one is COc1ccc(Nc2[nH]c(=O)sc2/C=C2\C=c3ccccc3=NC2=O)cc1.
What is the InChIKey of 4-(4-methoxyanilino)-5-[(E)-(2-oxoquinolin-3-ylidene)methyl]-3H-1,3-thiazol-2-one?
The InChIKey is PLCTXHJWMRRBIM-ACCUITESSA-N. The full InChI is InChI=1S/C20H15N3O3S/c1-26-15-8-6-14(7-9-15)21-18-17(27-20(25)23-18)11-13-10-12-4-2-3-5-16(12)22-19(13)24/h2-11,21H,1H3,(H,23,25)/b13-11+.
What are the key properties of 4-(4-methoxyanilino)-5-[(E)-(2-oxoquinolin-3-ylidene)methyl]-3H-1,3-thiazol-2-one?
4-(4-methoxyanilino)-5-[(E)-(2-oxoquinolin-3-ylidene)methyl]-3H-1,3-thiazol-2-one has a molecular weight of 377.43 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyanilino)-5-[(E)-(2-oxoquinolin-3-ylidene)methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 137277299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).