4-amino-6-(4-chlorobenzoyl)-2-methylidene-3-[(4-methylphenyl)methyl]-6H-1,3-thiazine-5-carbonitrile

C21H18ClN3OS — CID 132562418

IUPAC4-amino-6-(4-chlorobenzoyl)-2-methylidene-3-[(4-methylphenyl)methyl]-6H-1,3-thiazine-5-carbonitrile
SMILESC=C1SC(C(=O)c2ccc(Cl)cc2)C(C#N)=C(N)N1Cc1ccc(C)cc1
InChIInChI=1S/C21H18ClN3OS/c1-13-3-5-15(6-4-13)12-25-14(2)27-20(18(11-23)21(25)24)19(26)16-7-9-17(22)10-8-16/h3-10,20H,2,12,24H2,1H3
InChIKeyYJQZVAMVEXJZFJ-UHFFFAOYSA-N
MW395.92 g/mol
LogP4.61
Rot. Bonds4

About 4-amino-6-(4-chlorobenzoyl)-2-methylidene-3-[(4-methylphenyl)methyl]-6H-1,3-thiazine-5-carbonitrile

4-amino-6-(4-chlorobenzoyl)-2-methylidene-3-[(4-methylphenyl)methyl]-6H-1,3-thiazine-5-carbonitrile (PubChem CID 132562418) has the molecular formula C21H18ClN3OS and a molecular weight of 395.92 g/mol. Its IUPAC name is 4-amino-6-(4-chlorobenzoyl)-2-methylidene-3-[(4-methylphenyl)methyl]-6H-1,3-thiazine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-(4-chlorobenzoyl)-2-methylidene-3-[(4-methylphenyl)methyl]-6H-1,3-thiazine-5-carbonitrile
PubChem CID132562418
Molecular FormulaC21H18ClN3OS
Molecular Weight395.92 g/mol
Exact Mass395.09
IUPAC Name4-amino-6-(4-chlorobenzoyl)-2-methylidene-3-[(4-methylphenyl)methyl]-6H-1,3-thiazine-5-carbonitrile
SMILESC=C1SC(C(=O)c2ccc(Cl)cc2)C(C#N)=C(N)N1Cc1ccc(C)cc1
InChIInChI=1S/C21H18ClN3OS/c1-13-3-5-15(6-4-13)12-25-14(2)27-20(18(11-23)21(25)24)19(26)16-7-9-17(22)10-8-16/h3-10,20H,2,12,24H2,1H3
InChIKeyYJQZVAMVEXJZFJ-UHFFFAOYSA-N
XLogP4.61
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.92
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2E)-5-amino-7-(4-chlorophenyl)-6-cyano-2-[(4-methylphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide
CID 11561444
2,6-diamino-4-(4-chlorophenyl)-1-propyl-4H-pyridine-3,5-dicarbonitrile
CID 122217475
5-amino-8-(4-chlorobenzoyl)-7-(4-chlorophenyl)-2-methyl-7H-[1,3,4]thiadiazolo[3,2-a]pyridine-6-carbonitrile
CID 101447190
5-[2-(4-chlorophenyl)acetyl]-6-hydroxy-4-methyl-1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carbonitrile
CID 19117970
(4S)-2-amino-6-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 92893030
(4-chlorophenyl)-[3-[(4-methylphenyl)methoxy]azetidin-1-yl]methanone
CID 53008478
(4-chlorophenyl)-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methanone
CID 177375481
3-amino-1'-benzyl-1-(4-chlorobenzoyl)-5'-methyl-2'-oxospiro[1,6,7,8,9,9a-hexahydrobenzo[7]annulene-2,3'-indole]-4-carbonitrile
CID 102130172
3-amino-5-chloro-1-[(4-methylphenyl)methyl]-3H-indol-2-one
CID 43254913
4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]benzonitrile
CID 15284673
2-amino-3-(4-chlorophenyl)-2-methylpropanenitrile
CID 82076008
N'-[2-(4-chlorophenyl)acetyl]-4-methylbenzohydrazide
CID 4936719

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(4-chlorobenzoyl)-2-methylidene-3-[(4-methylphenyl)methyl]-6H-1,3-thiazine-5-carbonitrile?
The IUPAC name of 4-amino-6-(4-chlorobenzoyl)-2-methylidene-3-[(4-methylphenyl)methyl]-6H-1,3-thiazine-5-carbonitrile (CID 132562418) is 4-amino-6-(4-chlorobenzoyl)-2-methylidene-3-[(4-methylphenyl)methyl]-6H-1,3-thiazine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-(4-chlorobenzoyl)-2-methylidene-3-[(4-methylphenyl)methyl]-6H-1,3-thiazine-5-carbonitrile?
The canonical SMILES for 4-amino-6-(4-chlorobenzoyl)-2-methylidene-3-[(4-methylphenyl)methyl]-6H-1,3-thiazine-5-carbonitrile is C=C1SC(C(=O)c2ccc(Cl)cc2)C(C#N)=C(N)N1Cc1ccc(C)cc1.
What is the InChIKey of 4-amino-6-(4-chlorobenzoyl)-2-methylidene-3-[(4-methylphenyl)methyl]-6H-1,3-thiazine-5-carbonitrile?
The InChIKey is YJQZVAMVEXJZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3OS/c1-13-3-5-15(6-4-13)12-25-14(2)27-20(18(11-23)21(25)24)19(26)16-7-9-17(22)10-8-16/h3-10,20H,2,12,24H2,1H3.
What are the key properties of 4-amino-6-(4-chlorobenzoyl)-2-methylidene-3-[(4-methylphenyl)methyl]-6H-1,3-thiazine-5-carbonitrile?
4-amino-6-(4-chlorobenzoyl)-2-methylidene-3-[(4-methylphenyl)methyl]-6H-1,3-thiazine-5-carbonitrile has a molecular weight of 395.92 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(4-chlorobenzoyl)-2-methylidene-3-[(4-methylphenyl)methyl]-6H-1,3-thiazine-5-carbonitrile is sourced from PubChem (CID 132562418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).