4-[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C20H14ClN5O5S2 — CID 3113279

IUPAC4-[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=c1[nH]c(=O)n(-c2ccc(Cl)cc2)c(O)c1/C=N/c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C20H14ClN5O5S2/c21-12-1-5-14(6-2-12)26-18(28)16(17(27)24-20(26)29)11-23-13-3-7-15(8-4-13)33(30,31)25-19-22-9-10-32-19/h1-11,28H,(H,22,25)(H,24,27,29)/b23-11+
InChIKeyRUEBXWWSXDVVEJ-FOKLQQMPSA-N
MW503.95 g/mol
LogP2.89
Rot. Bonds6

About 4-[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 3113279) has the molecular formula C20H14ClN5O5S2 and a molecular weight of 503.95 g/mol. Its IUPAC name is 4-[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID3113279
Molecular FormulaC20H14ClN5O5S2
Molecular Weight503.95 g/mol
Exact Mass503.01
IUPAC Name4-[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=c1[nH]c(=O)n(-c2ccc(Cl)cc2)c(O)c1/C=N/c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C20H14ClN5O5S2/c21-12-1-5-14(6-2-12)26-18(28)16(17(27)24-20(26)29)11-23-13-3-7-15(8-4-13)33(30,31)25-19-22-9-10-32-19/h1-11,28H,(H,22,25)(H,24,27,29)/b23-11+
InChIKeyRUEBXWWSXDVVEJ-FOKLQQMPSA-N
XLogP2.89
TPSA146.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.95
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 3113279) is 4-[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=c1[nH]c(=O)n(-c2ccc(Cl)cc2)c(O)c1/C=N/c1ccc(S(=O)(=O)Nc2nccs2)cc1.
What is the InChIKey of 4-[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is RUEBXWWSXDVVEJ-FOKLQQMPSA-N. The full InChI is InChI=1S/C20H14ClN5O5S2/c21-12-1-5-14(6-2-12)26-18(28)16(17(27)24-20(26)29)11-23-13-3-7-15(8-4-13)33(30,31)25-19-22-9-10-32-19/h1-11,28H,(H,22,25)(H,24,27,29)/b23-11+.
What are the key properties of 4-[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 503.95 g/mol, XLogP of 2.89, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 3113279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).