2-[2,6-dichloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide

C20H15Cl2N3O4S — CID 126272317

IUPAC2-[2,6-dichloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)COc1c(Cl)cc(C=C2C(=O)NC(=S)NC2=O)cc1Cl
InChIInChI=1S/C20H15Cl2N3O4S/c1-10-4-2-3-5-15(10)23-16(26)9-29-17-13(21)7-11(8-14(17)22)6-12-18(27)24-20(30)25-19(12)28/h2-8H,9H2,1H3,(H,23,26)(H2,24,25,27,28,30)
InChIKeyOYSMGAYGDCTIQW-UHFFFAOYSA-N
MW464.33 g/mol
LogP3.23
Rot. Bonds5

About 2-[2,6-dichloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide

2-[2,6-dichloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 126272317) has the molecular formula C20H15Cl2N3O4S and a molecular weight of 464.33 g/mol. Its IUPAC name is 2-[2,6-dichloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2,6-dichloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide
PubChem CID126272317
Molecular FormulaC20H15Cl2N3O4S
Molecular Weight464.33 g/mol
Exact Mass463.02
IUPAC Name2-[2,6-dichloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)COc1c(Cl)cc(C=C2C(=O)NC(=S)NC2=O)cc1Cl
InChIInChI=1S/C20H15Cl2N3O4S/c1-10-4-2-3-5-15(10)23-16(26)9-29-17-13(21)7-11(8-14(17)22)6-12-18(27)24-20(30)25-19(12)28/h2-8H,9H2,1H3,(H,23,26)(H2,24,25,27,28,30)
InChIKeyOYSMGAYGDCTIQW-UHFFFAOYSA-N
XLogP3.23
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.33
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[2-chloro-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126273739
2-[2,6-dichloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide
CID 126279089
2-[2-chloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]-N-(2,4-dimethylphenyl)acetamide
CID 126263760
2-[2,6-dichloro-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126257872
2-[2,6-dichloro-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126265466
N-(2-chlorophenyl)-2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
CID 126267213
2-[2-chloro-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 3960065
2-[2,6-dichloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide
CID 126275692
2-[2,6-dichloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126276605
N-(2-chlorophenyl)-2-[2,6-dibromo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
CID 126260821
2-[2-chloro-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 3942584
2-[2,6-dibromo-4-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126268113

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[2,6-dichloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide (CID 126272317) is 2-[2,6-dichloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[2,6-dichloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[2,6-dichloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)COc1c(Cl)cc(C=C2C(=O)NC(=S)NC2=O)cc1Cl.
What is the InChIKey of 2-[2,6-dichloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide?
The InChIKey is OYSMGAYGDCTIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N3O4S/c1-10-4-2-3-5-15(10)23-16(26)9-29-17-13(21)7-11(8-14(17)22)6-12-18(27)24-20(30)25-19(12)28/h2-8H,9H2,1H3,(H,23,26)(H2,24,25,27,28,30).
What are the key properties of 2-[2,6-dichloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide?
2-[2,6-dichloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 464.33 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dichloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 126272317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).