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

C19H14ClN3O4S — CID 154574298

IUPAC2-[4-[(Z)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
SMILESNC(=O)COc1ccc(/C=C2/C(=O)NC(=S)N(c3ccccc3Cl)C2=O)cc1
InChIInChI=1S/C19H14ClN3O4S/c20-14-3-1-2-4-15(14)23-18(26)13(17(25)22-19(23)28)9-11-5-7-12(8-6-11)27-10-16(21)24/h1-9H,10H2,(H2,21,24)(H,22,25,28)/b13-9-
InChIKeyRXIFTNSIGCBFRB-LCYFTJDESA-N
MW415.86 g/mol
LogP2.04
Rot. Bonds5

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

2-[4-[(Z)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 154574298) has the molecular formula C19H14ClN3O4S and a molecular weight of 415.86 g/mol. Its IUPAC name is 2-[4-[(Z)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[(Z)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
PubChem CID154574298
Molecular FormulaC19H14ClN3O4S
Molecular Weight415.86 g/mol
Exact Mass415.04
IUPAC Name2-[4-[(Z)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
SMILESNC(=O)COc1ccc(/C=C2/C(=O)NC(=S)N(c3ccccc3Cl)C2=O)cc1
InChIInChI=1S/C19H14ClN3O4S/c20-14-3-1-2-4-15(14)23-18(26)13(17(25)22-19(23)28)9-11-5-7-12(8-6-11)27-10-16(21)24/h1-9H,10H2,(H2,21,24)(H,22,25,28)/b13-9-
InChIKeyRXIFTNSIGCBFRB-LCYFTJDESA-N
XLogP2.04
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.86
LogP ≤ 52.04
H-Bond Donors ≤ 52
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-[4-[(E)-[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 1491911
2-[4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 154574310
(5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(2-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126254479
2-[4-[[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 1385940
2-[2,6-dibromo-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
CID 126258256
(5E)-1-(2-chlorophenyl)-5-[(3,4-diethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126226941
(5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 46498539
(5E)-1-(3-chloro-2-methylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126073949
2-[4-[(Z)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 154574283
(5E)-1-(2,3-dichlorophenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5350057
propan-2-yl 2-[4-[(E)-[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 126193443
(5E)-1-phenyl-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1354902

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?
The IUPAC name of 2-[4-[(Z)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (CID 154574298) is 2-[4-[(Z)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[4-[(Z)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[4-[(Z)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is NC(=O)COc1ccc(/C=C2/C(=O)NC(=S)N(c3ccccc3Cl)C2=O)cc1.
What is the InChIKey of 2-[4-[(Z)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?
The InChIKey is RXIFTNSIGCBFRB-LCYFTJDESA-N. The full InChI is InChI=1S/C19H14ClN3O4S/c20-14-3-1-2-4-15(14)23-18(26)13(17(25)22-19(23)28)9-11-5-7-12(8-6-11)27-10-16(21)24/h1-9H,10H2,(H2,21,24)(H,22,25,28)/b13-9-.
What are the key properties of 2-[4-[(Z)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?
2-[4-[(Z)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 415.86 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 154574298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).