4-(3-methoxyanilino)-5-[(Z)-(7-methoxy-2-oxoquinolin-3-ylidene)methyl]-3H-1,3-thiazol-2-one

C21H17N3O4S — CID 135634249

IUPAC4-(3-methoxyanilino)-5-[(Z)-(7-methoxy-2-oxoquinolin-3-ylidene)methyl]-3H-1,3-thiazol-2-one
SMILESCOc1cccc(Nc2[nH]c(=O)sc2/C=C2/C=c3ccc(OC)cc3=NC2=O)c1
InChIInChI=1S/C21H17N3O4S/c1-27-15-5-3-4-14(10-15)22-19-18(29-21(26)24-19)9-13-8-12-6-7-16(28-2)11-17(12)23-20(13)25/h3-11,22H,1-2H3,(H,24,26)/b13-9-
InChIKeyOEFQAURYZGWRRO-LCYFTJDESA-N
MW407.45 g/mol
LogP2.22
Rot. Bonds5

About 4-(3-methoxyanilino)-5-[(Z)-(7-methoxy-2-oxoquinolin-3-ylidene)methyl]-3H-1,3-thiazol-2-one

4-(3-methoxyanilino)-5-[(Z)-(7-methoxy-2-oxoquinolin-3-ylidene)methyl]-3H-1,3-thiazol-2-one (PubChem CID 135634249) has the molecular formula C21H17N3O4S and a molecular weight of 407.45 g/mol. Its IUPAC name is 4-(3-methoxyanilino)-5-[(Z)-(7-methoxy-2-oxoquinolin-3-ylidene)methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-(3-methoxyanilino)-5-[(Z)-(7-methoxy-2-oxoquinolin-3-ylidene)methyl]-3H-1,3-thiazol-2-one
PubChem CID135634249
Molecular FormulaC21H17N3O4S
Molecular Weight407.45 g/mol
Exact Mass407.09
IUPAC Name4-(3-methoxyanilino)-5-[(Z)-(7-methoxy-2-oxoquinolin-3-ylidene)methyl]-3H-1,3-thiazol-2-one
SMILESCOc1cccc(Nc2[nH]c(=O)sc2/C=C2/C=c3ccc(OC)cc3=NC2=O)c1
InChIInChI=1S/C21H17N3O4S/c1-27-15-5-3-4-14(10-15)22-19-18(29-21(26)24-19)9-13-8-12-6-7-16(28-2)11-17(12)23-20(13)25/h3-11,22H,1-2H3,(H,24,26)/b13-9-
InChIKeyOEFQAURYZGWRRO-LCYFTJDESA-N
XLogP2.22
TPSA92.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3-methoxyanilino)-5-[(Z)-(7-methoxy-2-oxoquinolin-3-ylidene)methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-(3-methoxyanilino)-5-[(Z)-(7-methoxy-2-oxoquinolin-3-ylidene)methyl]-3H-1,3-thiazol-2-one (CID 135634249) is 4-(3-methoxyanilino)-5-[(Z)-(7-methoxy-2-oxoquinolin-3-ylidene)methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-(3-methoxyanilino)-5-[(Z)-(7-methoxy-2-oxoquinolin-3-ylidene)methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-(3-methoxyanilino)-5-[(Z)-(7-methoxy-2-oxoquinolin-3-ylidene)methyl]-3H-1,3-thiazol-2-one is COc1cccc(Nc2[nH]c(=O)sc2/C=C2/C=c3ccc(OC)cc3=NC2=O)c1.
What is the InChIKey of 4-(3-methoxyanilino)-5-[(Z)-(7-methoxy-2-oxoquinolin-3-ylidene)methyl]-3H-1,3-thiazol-2-one?
The InChIKey is OEFQAURYZGWRRO-LCYFTJDESA-N. The full InChI is InChI=1S/C21H17N3O4S/c1-27-15-5-3-4-14(10-15)22-19-18(29-21(26)24-19)9-13-8-12-6-7-16(28-2)11-17(12)23-20(13)25/h3-11,22H,1-2H3,(H,24,26)/b13-9-.
What are the key properties of 4-(3-methoxyanilino)-5-[(Z)-(7-methoxy-2-oxoquinolin-3-ylidene)methyl]-3H-1,3-thiazol-2-one?
4-(3-methoxyanilino)-5-[(Z)-(7-methoxy-2-oxoquinolin-3-ylidene)methyl]-3H-1,3-thiazol-2-one has a molecular weight of 407.45 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyanilino)-5-[(Z)-(7-methoxy-2-oxoquinolin-3-ylidene)methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 135634249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).