3-[2-[(Z)-[1-(3-chloro-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid

C23H16ClN3O4S — CID 5433443

IUPAC3-[2-[(Z)-[1-(3-chloro-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
SMILESCc1c(Cl)cccc1N1C(=O)/C(=C\c2cccn2-c2cccc(C(=O)O)c2)C(=O)NC1=S
InChIInChI=1S/C23H16ClN3O4S/c1-13-18(24)8-3-9-19(13)27-21(29)17(20(28)25-23(27)32)12-16-7-4-10-26(16)15-6-2-5-14(11-15)22(30)31/h2-12H,1H3,(H,30,31)(H,25,28,32)/b17-12-
InChIKeyFSVXGZZSDNORQO-ATVHPVEESA-N
MW465.92 g/mol
LogP3.97
Rot. Bonds4

About 3-[2-[(Z)-[1-(3-chloro-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid

3-[2-[(Z)-[1-(3-chloro-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid (PubChem CID 5433443) has the molecular formula C23H16ClN3O4S and a molecular weight of 465.92 g/mol. Its IUPAC name is 3-[2-[(Z)-[1-(3-chloro-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(Z)-[1-(3-chloro-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
PubChem CID5433443
Molecular FormulaC23H16ClN3O4S
Molecular Weight465.92 g/mol
Exact Mass465.06
IUPAC Name3-[2-[(Z)-[1-(3-chloro-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
SMILESCc1c(Cl)cccc1N1C(=O)/C(=C\c2cccn2-c2cccc(C(=O)O)c2)C(=O)NC1=S
InChIInChI=1S/C23H16ClN3O4S/c1-13-18(24)8-3-9-19(13)27-21(29)17(20(28)25-23(27)32)12-16-7-4-10-26(16)15-6-2-5-14(11-15)22(30)31/h2-12H,1H3,(H,30,31)(H,25,28,32)/b17-12-
InChIKeyFSVXGZZSDNORQO-ATVHPVEESA-N
XLogP3.97
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.92
LogP ≤ 53.97
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

3-[2-[[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 1018730
(5E)-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-diazinane-4,6-dione
CID 126104995
(5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126080964
3-[5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3607103
(5E)-1-(3-chloro-2-methylphenyl)-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126123401
3-[5-[[1-(2,4-dimethylphenyl)pyrrol-2-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 4290125
(5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126113773
3-[2-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126112172
3-[2-[(E)-[1-(4-bromo-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126089842
(5E)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1-(2-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126027012
4-[2-[(E)-[1-(2,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126140064
(5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126241993

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(Z)-[1-(3-chloro-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[2-[(Z)-[1-(3-chloro-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid (CID 5433443) is 3-[2-[(Z)-[1-(3-chloro-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-[(Z)-[1-(3-chloro-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[2-[(Z)-[1-(3-chloro-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid is Cc1c(Cl)cccc1N1C(=O)/C(=C\c2cccn2-c2cccc(C(=O)O)c2)C(=O)NC1=S.
What is the InChIKey of 3-[2-[(Z)-[1-(3-chloro-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?
The InChIKey is FSVXGZZSDNORQO-ATVHPVEESA-N. The full InChI is InChI=1S/C23H16ClN3O4S/c1-13-18(24)8-3-9-19(13)27-21(29)17(20(28)25-23(27)32)12-16-7-4-10-26(16)15-6-2-5-14(11-15)22(30)31/h2-12H,1H3,(H,30,31)(H,25,28,32)/b17-12-.
What are the key properties of 3-[2-[(Z)-[1-(3-chloro-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?
3-[2-[(Z)-[1-(3-chloro-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid has a molecular weight of 465.92 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(Z)-[1-(3-chloro-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 5433443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).