1-[3-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinane-3-carbonyl]phenyl]pyrrolidine-2,5-dione

C22H20ClN3O3S — CID 24687570

IUPAC1-[3-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinane-3-carbonyl]phenyl]pyrrolidine-2,5-dione
SMILESCc1ccc(/N=C2\SCCCN2C(=O)c2cccc(N3C(=O)CCC3=O)c2)cc1Cl
InChIInChI=1S/C22H20ClN3O3S/c1-14-6-7-16(13-18(14)23)24-22-25(10-3-11-30-22)21(29)15-4-2-5-17(12-15)26-19(27)8-9-20(26)28/h2,4-7,12-13H,3,8-11H2,1H3/b24-22-
InChIKeyNIQMJTVTMJBGOE-GYHWCHFESA-N
MW441.94 g/mol
LogP4.57
Rot. Bonds3

About 1-[3-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinane-3-carbonyl]phenyl]pyrrolidine-2,5-dione

1-[3-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinane-3-carbonyl]phenyl]pyrrolidine-2,5-dione (PubChem CID 24687570) has the molecular formula C22H20ClN3O3S and a molecular weight of 441.94 g/mol. Its IUPAC name is 1-[3-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinane-3-carbonyl]phenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[3-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinane-3-carbonyl]phenyl]pyrrolidine-2,5-dione
PubChem CID24687570
Molecular FormulaC22H20ClN3O3S
Molecular Weight441.94 g/mol
Exact Mass441.09
IUPAC Name1-[3-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinane-3-carbonyl]phenyl]pyrrolidine-2,5-dione
SMILESCc1ccc(/N=C2\SCCCN2C(=O)c2cccc(N3C(=O)CCC3=O)c2)cc1Cl
InChIInChI=1S/C22H20ClN3O3S/c1-14-6-7-16(13-18(14)23)24-22-25(10-3-11-30-22)21(29)15-4-2-5-17(12-15)26-19(27)8-9-20(26)28/h2,4-7,12-13H,3,8-11H2,1H3/b24-22-
InChIKeyNIQMJTVTMJBGOE-GYHWCHFESA-N
XLogP4.57
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinane-3-carbonyl]phenyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[3-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinane-3-carbonyl]phenyl]pyrrolidine-2,5-dione (CID 24687570) is 1-[3-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinane-3-carbonyl]phenyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[3-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinane-3-carbonyl]phenyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[3-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinane-3-carbonyl]phenyl]pyrrolidine-2,5-dione is Cc1ccc(/N=C2\SCCCN2C(=O)c2cccc(N3C(=O)CCC3=O)c2)cc1Cl.
What is the InChIKey of 1-[3-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinane-3-carbonyl]phenyl]pyrrolidine-2,5-dione?
The InChIKey is NIQMJTVTMJBGOE-GYHWCHFESA-N. The full InChI is InChI=1S/C22H20ClN3O3S/c1-14-6-7-16(13-18(14)23)24-22-25(10-3-11-30-22)21(29)15-4-2-5-17(12-15)26-19(27)8-9-20(26)28/h2,4-7,12-13H,3,8-11H2,1H3/b24-22-.
What are the key properties of 1-[3-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinane-3-carbonyl]phenyl]pyrrolidine-2,5-dione?
1-[3-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinane-3-carbonyl]phenyl]pyrrolidine-2,5-dione has a molecular weight of 441.94 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinane-3-carbonyl]phenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 24687570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).