3-[5-[[4-[(4-carboxyphenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid

C26H18N2O7S — CID 3963454

IUPAC3-[5-[[4-[(4-carboxyphenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
SMILESO=C1NC(=S)N(c2cccc(C(=O)O)c2)C(=O)C1=Cc1ccc(OCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C26H18N2O7S/c29-22-21(23(30)28(26(36)27-22)19-3-1-2-18(13-19)25(33)34)12-15-6-10-20(11-7-15)35-14-16-4-8-17(9-5-16)24(31)32/h1-13H,14H2,(H,31,32)(H,33,34)(H,27,29,36)
InChIKeyZZAKVZZZXWWCPG-UHFFFAOYSA-N
MW502.50 g/mol
LogP3.49
Rot. Bonds7

About 3-[5-[[4-[(4-carboxyphenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid

3-[5-[[4-[(4-carboxyphenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid (PubChem CID 3963454) has the molecular formula C26H18N2O7S and a molecular weight of 502.50 g/mol. Its IUPAC name is 3-[5-[[4-[(4-carboxyphenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[[4-[(4-carboxyphenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
PubChem CID3963454
Molecular FormulaC26H18N2O7S
Molecular Weight502.50 g/mol
Exact Mass502.08
IUPAC Name3-[5-[[4-[(4-carboxyphenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
SMILESO=C1NC(=S)N(c2cccc(C(=O)O)c2)C(=O)C1=Cc1ccc(OCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C26H18N2O7S/c29-22-21(23(30)28(26(36)27-22)19-3-1-2-18(13-19)25(33)34)12-15-6-10-20(11-7-15)35-14-16-4-8-17(9-5-16)24(31)32/h1-13H,14H2,(H,31,32)(H,33,34)(H,27,29,36)
InChIKeyZZAKVZZZXWWCPG-UHFFFAOYSA-N
XLogP3.49
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.50
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

3-[[4-[[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 2889085
3-[5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3634499
(5E)-1-phenyl-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1354902
3-[5-[[4-(2-anilino-2-oxoethoxy)phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3909070
3-[5-[[4-[(4-carboxyphenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3532595
3-[[3-[(E)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 6513736
3-[5-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3298802
3-[5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3883479
3-[5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 4002885
3-[5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3953129
4-[[2-[(E)-[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126190611
3-[[4-[[1-(3-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 1334952

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-[(4-carboxyphenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?
The IUPAC name of 3-[5-[[4-[(4-carboxyphenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid (CID 3963454) is 3-[5-[[4-[(4-carboxyphenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid.
What is the SMILES notation for 3-[5-[[4-[(4-carboxyphenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?
The canonical SMILES for 3-[5-[[4-[(4-carboxyphenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid is O=C1NC(=S)N(c2cccc(C(=O)O)c2)C(=O)C1=Cc1ccc(OCc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 3-[5-[[4-[(4-carboxyphenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?
The InChIKey is ZZAKVZZZXWWCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O7S/c29-22-21(23(30)28(26(36)27-22)19-3-1-2-18(13-19)25(33)34)12-15-6-10-20(11-7-15)35-14-16-4-8-17(9-5-16)24(31)32/h1-13H,14H2,(H,31,32)(H,33,34)(H,27,29,36).
What are the key properties of 3-[5-[[4-[(4-carboxyphenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?
3-[5-[[4-[(4-carboxyphenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid has a molecular weight of 502.50 g/mol, XLogP of 3.49, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-[(4-carboxyphenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid is sourced from PubChem (CID 3963454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).