1,3-bis[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]-2-sulfanylidene-1,3-diazinane-4,6-dione

C24H12Cl2N4O6S — CID 25018217

IUPAC1,3-bis[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1CC(=O)N(/N=C/c2coc3ccc(Cl)cc3c2=O)C(=S)N1/N=C/c1coc2ccc(Cl)cc2c1=O
InChIInChI=1S/C24H12Cl2N4O6S/c25-14-1-3-18-16(5-14)22(33)12(10-35-18)8-27-29-20(31)7-21(32)30(24(29)37)28-9-13-11-36-19-4-2-15(26)6-17(19)23(13)34/h1-6,8-11H,7H2/b27-8+,28-9+
InChIKeyIADPDSNAWASAEV-MUXXHTTHSA-N
MW555.36 g/mol
LogP3.92
Rot. Bonds4

About 1,3-bis[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]-2-sulfanylidene-1,3-diazinane-4,6-dione

1,3-bis[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 25018217) has the molecular formula C24H12Cl2N4O6S and a molecular weight of 555.36 g/mol. Its IUPAC name is 1,3-bis[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1,3-bis[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID25018217
Molecular FormulaC24H12Cl2N4O6S
Molecular Weight555.36 g/mol
Exact Mass553.99
IUPAC Name1,3-bis[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1CC(=O)N(/N=C/c2coc3ccc(Cl)cc3c2=O)C(=S)N1/N=C/c1coc2ccc(Cl)cc2c1=O
InChIInChI=1S/C24H12Cl2N4O6S/c25-14-1-3-18-16(5-14)22(33)12(10-35-18)8-27-29-20(31)7-21(32)30(24(29)37)28-9-13-11-36-19-4-2-15(26)6-17(19)23(13)34/h1-6,8-11H,7H2/b27-8+,28-9+
InChIKeyIADPDSNAWASAEV-MUXXHTTHSA-N
XLogP3.92
TPSA125.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.36
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1,3-bis[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 25018217) is 1,3-bis[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1,3-bis[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1,3-bis[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1CC(=O)N(/N=C/c2coc3ccc(Cl)cc3c2=O)C(=S)N1/N=C/c1coc2ccc(Cl)cc2c1=O.
What is the InChIKey of 1,3-bis[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is IADPDSNAWASAEV-MUXXHTTHSA-N. The full InChI is InChI=1S/C24H12Cl2N4O6S/c25-14-1-3-18-16(5-14)22(33)12(10-35-18)8-27-29-20(31)7-21(32)30(24(29)37)28-9-13-11-36-19-4-2-15(26)6-17(19)23(13)34/h1-6,8-11H,7H2/b27-8+,28-9+.
What are the key properties of 1,3-bis[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1,3-bis[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 555.36 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 25018217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).