5-[[5-(4-chloro-N-(4-chloronaphthalen-1-yl)anilino)thiophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C27H19Cl2N3O2S2 — CID 138700360

IUPAC5-[[5-(4-chloro-N-(4-chloronaphthalen-1-yl)anilino)thiophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)C(=Cc2ccc(N(c3ccc(Cl)cc3)c3ccc(Cl)c4ccccc34)s2)C(=O)N(C)C1=S
InChIInChI=1S/C27H19Cl2N3O2S2/c1-30-25(33)21(26(34)31(2)27(30)35)15-18-11-14-24(36-18)32(17-9-7-16(28)8-10-17)23-13-12-22(29)19-5-3-4-6-20(19)23/h3-15H,1-2H3
InChIKeyQTLZAGPJZLKVPF-UHFFFAOYSA-N
MW552.51 g/mol
LogP7.28
Rot. Bonds4

About 5-[[5-(4-chloro-N-(4-chloronaphthalen-1-yl)anilino)thiophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[5-(4-chloro-N-(4-chloronaphthalen-1-yl)anilino)thiophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 138700360) has the molecular formula C27H19Cl2N3O2S2 and a molecular weight of 552.51 g/mol. Its IUPAC name is 5-[[5-(4-chloro-N-(4-chloronaphthalen-1-yl)anilino)thiophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[5-(4-chloro-N-(4-chloronaphthalen-1-yl)anilino)thiophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID138700360
Molecular FormulaC27H19Cl2N3O2S2
Molecular Weight552.51 g/mol
Exact Mass551.03
IUPAC Name5-[[5-(4-chloro-N-(4-chloronaphthalen-1-yl)anilino)thiophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)C(=Cc2ccc(N(c3ccc(Cl)cc3)c3ccc(Cl)c4ccccc34)s2)C(=O)N(C)C1=S
InChIInChI=1S/C27H19Cl2N3O2S2/c1-30-25(33)21(26(34)31(2)27(30)35)15-18-11-14-24(36-18)32(17-9-7-16(28)8-10-17)23-13-12-22(29)19-5-3-4-6-20(19)23/h3-15H,1-2H3
InChIKeyQTLZAGPJZLKVPF-UHFFFAOYSA-N
XLogP7.28
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.51
LogP ≤ 57.28
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(4-chloro-N-(4-chloronaphthalen-1-yl)anilino)thiophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[5-(4-chloro-N-(4-chloronaphthalen-1-yl)anilino)thiophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 138700360) is 5-[[5-(4-chloro-N-(4-chloronaphthalen-1-yl)anilino)thiophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[5-(4-chloro-N-(4-chloronaphthalen-1-yl)anilino)thiophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[5-(4-chloro-N-(4-chloronaphthalen-1-yl)anilino)thiophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CN1C(=O)C(=Cc2ccc(N(c3ccc(Cl)cc3)c3ccc(Cl)c4ccccc34)s2)C(=O)N(C)C1=S.
What is the InChIKey of 5-[[5-(4-chloro-N-(4-chloronaphthalen-1-yl)anilino)thiophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is QTLZAGPJZLKVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Cl2N3O2S2/c1-30-25(33)21(26(34)31(2)27(30)35)15-18-11-14-24(36-18)32(17-9-7-16(28)8-10-17)23-13-12-22(29)19-5-3-4-6-20(19)23/h3-15H,1-2H3.
What are the key properties of 5-[[5-(4-chloro-N-(4-chloronaphthalen-1-yl)anilino)thiophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[5-(4-chloro-N-(4-chloronaphthalen-1-yl)anilino)thiophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 552.51 g/mol, XLogP of 7.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(4-chloro-N-(4-chloronaphthalen-1-yl)anilino)thiophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 138700360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).