2-[2-[5-[[1,3-bis(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]isoindole-1,3-dione

C40H28N4O5S3 — CID 126001240

IUPAC2-[2-[5-[[1,3-bis(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]isoindole-1,3-dione
SMILESCc1ccc(N2C(=O)C(=Cc3ccc(Sc4nc5ccc(N6C(=O)c7ccccc7C6=O)cc5s4)o3)C(=O)N(c3ccc(C)c(C)c3)C2=S)cc1C
InChIInChI=1S/C40H28N4O5S3/c1-21-9-11-25(17-23(21)3)43-37(47)31(38(48)44(40(43)50)26-12-10-22(2)24(4)18-26)20-28-14-16-34(49-28)52-39-41-32-15-13-27(19-33(32)51-39)42-35(45)29-7-5-6-8-30(29)36(42)46/h5-20H,1-4H3
InChIKeyZZFXFKAUFSQHPS-UHFFFAOYSA-N
MW740.89 g/mol
LogP8.82
Rot. Bonds6

About 2-[2-[5-[[1,3-bis(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]isoindole-1,3-dione

2-[2-[5-[[1,3-bis(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]isoindole-1,3-dione (PubChem CID 126001240) has the molecular formula C40H28N4O5S3 and a molecular weight of 740.89 g/mol. Its IUPAC name is 2-[2-[5-[[1,3-bis(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[5-[[1,3-bis(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]isoindole-1,3-dione
PubChem CID126001240
Molecular FormulaC40H28N4O5S3
Molecular Weight740.89 g/mol
Exact Mass740.12
IUPAC Name2-[2-[5-[[1,3-bis(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]isoindole-1,3-dione
SMILESCc1ccc(N2C(=O)C(=Cc3ccc(Sc4nc5ccc(N6C(=O)c7ccccc7C6=O)cc5s4)o3)C(=O)N(c3ccc(C)c(C)c3)C2=S)cc1C
InChIInChI=1S/C40H28N4O5S3/c1-21-9-11-25(17-23(21)3)43-37(47)31(38(48)44(40(43)50)26-12-10-22(2)24(4)18-26)20-28-14-16-34(49-28)52-39-41-32-15-13-27(19-33(32)51-39)42-35(45)29-7-5-6-8-30(29)36(42)46/h5-20H,1-4H3
InChIKeyZZFXFKAUFSQHPS-UHFFFAOYSA-N
XLogP8.82
TPSA104.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.89
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

Analyze 2-[2-[5-[[1,3-bis(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[2-[5-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]isoindole-1,3-dione
CID 137035886
2-[2-[5-[(Z)-[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]isoindole-1,3-dione
CID 137035902
N-[(Z)-[5-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]furan-2-yl]methylideneamino]-4-methoxybenzamide
CID 124529566
2-[2-[4-[(E)-[1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-1,3-benzothiazol-6-yl]isoindole-1,3-dione
CID 126001227
2-(2-methylsulfanyl-1,3-benzothiazol-6-yl)isoindole-1,3-dione
CID 699035
3-[[(5Z)-5-[[5-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 137035842
(5E)-1-(3,4-dimethylphenyl)-5-[[3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126000285
3-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]propanoic acid
CID 1364156
2-[2-[2-(2-methoxyphenoxy)ethylsulfanyl]-1,3-benzothiazol-6-yl]isoindole-1,3-dione
CID 2264126
2-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]isoindole-1,3-dione
CID 21208709
2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]isoindole-1,3-dione
CID 4235792
2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]isoindole-1,3-dione
CID 1121364

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[[1,3-bis(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[5-[[1,3-bis(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]isoindole-1,3-dione (CID 126001240) is 2-[2-[5-[[1,3-bis(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[5-[[1,3-bis(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[5-[[1,3-bis(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]isoindole-1,3-dione is Cc1ccc(N2C(=O)C(=Cc3ccc(Sc4nc5ccc(N6C(=O)c7ccccc7C6=O)cc5s4)o3)C(=O)N(c3ccc(C)c(C)c3)C2=S)cc1C.
What is the InChIKey of 2-[2-[5-[[1,3-bis(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]isoindole-1,3-dione?
The InChIKey is ZZFXFKAUFSQHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28N4O5S3/c1-21-9-11-25(17-23(21)3)43-37(47)31(38(48)44(40(43)50)26-12-10-22(2)24(4)18-26)20-28-14-16-34(49-28)52-39-41-32-15-13-27(19-33(32)51-39)42-35(45)29-7-5-6-8-30(29)36(42)46/h5-20H,1-4H3.
What are the key properties of 2-[2-[5-[[1,3-bis(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]isoindole-1,3-dione?
2-[2-[5-[[1,3-bis(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]isoindole-1,3-dione has a molecular weight of 740.89 g/mol, XLogP of 8.82, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[[1,3-bis(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]isoindole-1,3-dione is sourced from PubChem (CID 126001240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).