6-[(2-methylsulfanyl-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-propan-2-yloxyquinoline-3-carbonitrile

C18H15N3O2S2 — CID 76823853

IUPAC6-[(2-methylsulfanyl-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-propan-2-yloxyquinoline-3-carbonitrile
SMILESCSC1=NC(=O)C(=Cc2ccc3ncc(C#N)c(OC(C)C)c3c2)S1
InChIInChI=1S/C18H15N3O2S2/c1-10(2)23-16-12(8-19)9-20-14-5-4-11(6-13(14)16)7-15-17(22)21-18(24-3)25-15/h4-7,9-10H,1-3H3
InChIKeyHZRWBUJMLXSJQY-UHFFFAOYSA-N
MW369.47 g/mol
LogP4.23
Rot. Bonds3

About 6-[(2-methylsulfanyl-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-propan-2-yloxyquinoline-3-carbonitrile

6-[(2-methylsulfanyl-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-propan-2-yloxyquinoline-3-carbonitrile (PubChem CID 76823853) has the molecular formula C18H15N3O2S2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 6-[(2-methylsulfanyl-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-propan-2-yloxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name6-[(2-methylsulfanyl-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-propan-2-yloxyquinoline-3-carbonitrile
PubChem CID76823853
Molecular FormulaC18H15N3O2S2
Molecular Weight369.47 g/mol
Exact Mass369.06
IUPAC Name6-[(2-methylsulfanyl-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-propan-2-yloxyquinoline-3-carbonitrile
SMILESCSC1=NC(=O)C(=Cc2ccc3ncc(C#N)c(OC(C)C)c3c2)S1
InChIInChI=1S/C18H15N3O2S2/c1-10(2)23-16-12(8-19)9-20-14-5-4-11(6-13(14)16)7-15-17(22)21-18(24-3)25-15/h4-7,9-10H,1-3H3
InChIKeyHZRWBUJMLXSJQY-UHFFFAOYSA-N
XLogP4.23
TPSA75.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-methylsulfanyl-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-propan-2-yloxyquinoline-3-carbonitrile?
The IUPAC name of 6-[(2-methylsulfanyl-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-propan-2-yloxyquinoline-3-carbonitrile (CID 76823853) is 6-[(2-methylsulfanyl-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-propan-2-yloxyquinoline-3-carbonitrile.
What is the SMILES notation for 6-[(2-methylsulfanyl-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-propan-2-yloxyquinoline-3-carbonitrile?
The canonical SMILES for 6-[(2-methylsulfanyl-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-propan-2-yloxyquinoline-3-carbonitrile is CSC1=NC(=O)C(=Cc2ccc3ncc(C#N)c(OC(C)C)c3c2)S1.
What is the InChIKey of 6-[(2-methylsulfanyl-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-propan-2-yloxyquinoline-3-carbonitrile?
The InChIKey is HZRWBUJMLXSJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2S2/c1-10(2)23-16-12(8-19)9-20-14-5-4-11(6-13(14)16)7-15-17(22)21-18(24-3)25-15/h4-7,9-10H,1-3H3.
What are the key properties of 6-[(2-methylsulfanyl-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-propan-2-yloxyquinoline-3-carbonitrile?
6-[(2-methylsulfanyl-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-propan-2-yloxyquinoline-3-carbonitrile has a molecular weight of 369.47 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methylsulfanyl-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-propan-2-yloxyquinoline-3-carbonitrile is sourced from PubChem (CID 76823853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).