[2-chloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-ethoxyphenyl] 4-methoxybenzoate

C21H17ClN2O6S — CID 19574996

IUPAC[2-chloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-ethoxyphenyl] 4-methoxybenzoate
SMILESCCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Cl)c1OC(=O)c1ccc(OC)cc1
InChIInChI=1S/C21H17ClN2O6S/c1-3-29-16-10-11(8-14-18(25)23-21(31)24-19(14)26)9-15(22)17(16)30-20(27)12-4-6-13(28-2)7-5-12/h4-10H,3H2,1-2H3,(H2,23,24,25,26,31)
InChIKeyUVUBNAIVKXNLAW-UHFFFAOYSA-N
MW460.90 g/mol
LogP2.88
Rot. Bonds6

About [2-chloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-ethoxyphenyl] 4-methoxybenzoate

[2-chloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-ethoxyphenyl] 4-methoxybenzoate (PubChem CID 19574996) has the molecular formula C21H17ClN2O6S and a molecular weight of 460.90 g/mol. Its IUPAC name is [2-chloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-ethoxyphenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[2-chloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-ethoxyphenyl] 4-methoxybenzoate
PubChem CID19574996
Molecular FormulaC21H17ClN2O6S
Molecular Weight460.90 g/mol
Exact Mass460.05
IUPAC Name[2-chloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-ethoxyphenyl] 4-methoxybenzoate
SMILESCCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Cl)c1OC(=O)c1ccc(OC)cc1
InChIInChI=1S/C21H17ClN2O6S/c1-3-29-16-10-11(8-14-18(25)23-21(31)24-19(14)26)9-15(22)17(16)30-20(27)12-4-6-13(28-2)7-5-12/h4-10H,3H2,1-2H3,(H2,23,24,25,26,31)
InChIKeyUVUBNAIVKXNLAW-UHFFFAOYSA-N
XLogP2.88
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.90
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[2-chloro-6-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate
CID 19575019
[2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-methoxybenzoate
CID 1356983
5-[(3-chloro-5-ethoxy-4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 19579529
[2-chloro-6-ethoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate
CID 2277140
prop-2-enyl 3-chloro-5-ethoxy-4-(4-methoxybenzoyl)oxybenzoate
CID 91680031
5-[[3-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2277748
2-[2-[[3-chloro-5-ethoxy-4-(4-methoxybenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135548141
5-[[3-chloro-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2278269
2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid
CID 1292033
5-[[3-chloro-5-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2266417
(5Z)-5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7911572
5-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1001783

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-ethoxyphenyl] 4-methoxybenzoate?
The IUPAC name of [2-chloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-ethoxyphenyl] 4-methoxybenzoate (CID 19574996) is [2-chloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-ethoxyphenyl] 4-methoxybenzoate.
What is the SMILES notation for [2-chloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-ethoxyphenyl] 4-methoxybenzoate?
The canonical SMILES for [2-chloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-ethoxyphenyl] 4-methoxybenzoate is CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Cl)c1OC(=O)c1ccc(OC)cc1.
What is the InChIKey of [2-chloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-ethoxyphenyl] 4-methoxybenzoate?
The InChIKey is UVUBNAIVKXNLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O6S/c1-3-29-16-10-11(8-14-18(25)23-21(31)24-19(14)26)9-15(22)17(16)30-20(27)12-4-6-13(28-2)7-5-12/h4-10H,3H2,1-2H3,(H2,23,24,25,26,31).
What are the key properties of [2-chloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-ethoxyphenyl] 4-methoxybenzoate?
[2-chloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-ethoxyphenyl] 4-methoxybenzoate has a molecular weight of 460.90 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-ethoxyphenyl] 4-methoxybenzoate is sourced from PubChem (CID 19574996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).