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

C19H14ClN3O4S — CID 53305866

IUPACN-(3-chlorophenyl)-2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
SMILESO=C(COc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1)Nc1cccc(Cl)c1
InChIInChI=1S/C19H14ClN3O4S/c20-12-2-1-3-13(9-12)21-16(24)10-27-14-6-4-11(5-7-14)8-15-17(25)22-19(28)23-18(15)26/h1-9H,10H2,(H,21,24)(H2,22,23,25,26,28)
InChIKeyNIAPJSKVBULWKW-UHFFFAOYSA-N
MW415.86 g/mol
LogP2.27
Rot. Bonds5

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

N-(3-chlorophenyl)-2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide (PubChem CID 53305866) has the molecular formula C19H14ClN3O4S and a molecular weight of 415.86 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
PubChem CID53305866
Molecular FormulaC19H14ClN3O4S
Molecular Weight415.86 g/mol
Exact Mass415.04
IUPAC NameN-(3-chlorophenyl)-2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
SMILESO=C(COc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1)Nc1cccc(Cl)c1
InChIInChI=1S/C19H14ClN3O4S/c20-12-2-1-3-13(9-12)21-16(24)10-27-14-6-4-11(5-7-14)8-15-17(25)22-19(28)23-18(15)26/h1-9H,10H2,(H,21,24)(H2,22,23,25,26,28)
InChIKeyNIAPJSKVBULWKW-UHFFFAOYSA-N
XLogP2.27
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.86
LogP ≤ 52.27
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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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide?
The IUPAC name of N-(3-chlorophenyl)-2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide (CID 53305866) is N-(3-chlorophenyl)-2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide?
The canonical SMILES for N-(3-chlorophenyl)-2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide is O=C(COc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1)Nc1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide?
The InChIKey is NIAPJSKVBULWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O4S/c20-12-2-1-3-13(9-12)21-16(24)10-27-14-6-4-11(5-7-14)8-15-17(25)22-19(28)23-18(15)26/h1-9H,10H2,(H,21,24)(H2,22,23,25,26,28).
What are the key properties of N-(3-chlorophenyl)-2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide?
N-(3-chlorophenyl)-2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide has a molecular weight of 415.86 g/mol, XLogP of 2.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide is sourced from PubChem (CID 53305866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).