[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-(furan-2-yl)methanone

C16H15ClN2O2S — CID 2088468

IUPAC[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-(furan-2-yl)methanone
SMILESCc1ccc(/N=C2\SCCCN2C(=O)c2ccco2)cc1Cl
InChIInChI=1S/C16H15ClN2O2S/c1-11-5-6-12(10-13(11)17)18-16-19(7-3-9-22-16)15(20)14-4-2-8-21-14/h2,4-6,8,10H,3,7,9H2,1H3/b18-16-
InChIKeyTVJYOPHOOJTYEJ-VLGSPTGOSA-N
MW334.83 g/mol
LogP4.51
Rot. Bonds2

About [2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-(furan-2-yl)methanone

[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-(furan-2-yl)methanone (PubChem CID 2088468) has the molecular formula C16H15ClN2O2S and a molecular weight of 334.83 g/mol. Its IUPAC name is [2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-(furan-2-yl)methanone
PubChem CID2088468
Molecular FormulaC16H15ClN2O2S
Molecular Weight334.83 g/mol
Exact Mass334.05
IUPAC Name[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-(furan-2-yl)methanone
SMILESCc1ccc(/N=C2\SCCCN2C(=O)c2ccco2)cc1Cl
InChIInChI=1S/C16H15ClN2O2S/c1-11-5-6-12(10-13(11)17)18-16-19(7-3-9-22-16)15(20)14-4-2-8-21-14/h2,4-6,8,10H,3,7,9H2,1H3/b18-16-
InChIKeyTVJYOPHOOJTYEJ-VLGSPTGOSA-N
XLogP4.51
TPSA45.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.83
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-(furan-2-yl)methanone?
The IUPAC name of [2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-(furan-2-yl)methanone (CID 2088468) is [2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-(furan-2-yl)methanone?
The canonical SMILES for [2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-(furan-2-yl)methanone is Cc1ccc(/N=C2\SCCCN2C(=O)c2ccco2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-(furan-2-yl)methanone?
The InChIKey is TVJYOPHOOJTYEJ-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H15ClN2O2S/c1-11-5-6-12(10-13(11)17)18-16-19(7-3-9-22-16)15(20)14-4-2-8-21-14/h2,4-6,8,10H,3,7,9H2,1H3/b18-16-.
What are the key properties of [2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-(furan-2-yl)methanone?
[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-(furan-2-yl)methanone has a molecular weight of 334.83 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 2088468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).