(5Z)-5-[6-fluoro-11,11-dimethyl-2-oxo-9-[(4-phenylpiperazin-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C27H25FN4O2S2 — CID 134717268

IUPAC(5Z)-5-[6-fluoro-11,11-dimethyl-2-oxo-9-[(4-phenylpiperazin-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC1(C)C=C(CN2CCN(c3ccccc3)CC2)c2cc(F)cc3c2N1C(=O)/C3=C1\SC(=S)NC1=O
InChIInChI=1S/C27H25FN4O2S2/c1-27(2)14-16(15-30-8-10-31(11-9-30)18-6-4-3-5-7-18)19-12-17(28)13-20-21(25(34)32(27)22(19)20)23-24(33)29-26(35)36-23/h3-7,12-14H,8-11,15H2,1-2H3,(H,29,33,35)/b23-21-
InChIKeyUHHRZZNLPKOXGR-LNVKXUELSA-N
MW520.66 g/mol
LogP4.03
Rot. Bonds3

About (5Z)-5-[6-fluoro-11,11-dimethyl-2-oxo-9-[(4-phenylpiperazin-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[6-fluoro-11,11-dimethyl-2-oxo-9-[(4-phenylpiperazin-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 134717268) has the molecular formula C27H25FN4O2S2 and a molecular weight of 520.66 g/mol. Its IUPAC name is (5Z)-5-[6-fluoro-11,11-dimethyl-2-oxo-9-[(4-phenylpiperazin-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[6-fluoro-11,11-dimethyl-2-oxo-9-[(4-phenylpiperazin-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID134717268
Molecular FormulaC27H25FN4O2S2
Molecular Weight520.66 g/mol
Exact Mass520.14
IUPAC Name(5Z)-5-[6-fluoro-11,11-dimethyl-2-oxo-9-[(4-phenylpiperazin-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC1(C)C=C(CN2CCN(c3ccccc3)CC2)c2cc(F)cc3c2N1C(=O)/C3=C1\SC(=S)NC1=O
InChIInChI=1S/C27H25FN4O2S2/c1-27(2)14-16(15-30-8-10-31(11-9-30)18-6-4-3-5-7-18)19-12-17(28)13-20-21(25(34)32(27)22(19)20)23-24(33)29-26(35)36-23/h3-7,12-14H,8-11,15H2,1-2H3,(H,29,33,35)/b23-21-
InChIKeyUHHRZZNLPKOXGR-LNVKXUELSA-N
XLogP4.03
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.66
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[6-fluoro-11,11-dimethyl-2-oxo-9-[(4-phenylpiperazin-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[6-fluoro-11,11-dimethyl-2-oxo-9-[(4-phenylpiperazin-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 134717268) is (5Z)-5-[6-fluoro-11,11-dimethyl-2-oxo-9-[(4-phenylpiperazin-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[6-fluoro-11,11-dimethyl-2-oxo-9-[(4-phenylpiperazin-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[6-fluoro-11,11-dimethyl-2-oxo-9-[(4-phenylpiperazin-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CC1(C)C=C(CN2CCN(c3ccccc3)CC2)c2cc(F)cc3c2N1C(=O)/C3=C1\SC(=S)NC1=O.
What is the InChIKey of (5Z)-5-[6-fluoro-11,11-dimethyl-2-oxo-9-[(4-phenylpiperazin-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is UHHRZZNLPKOXGR-LNVKXUELSA-N. The full InChI is InChI=1S/C27H25FN4O2S2/c1-27(2)14-16(15-30-8-10-31(11-9-30)18-6-4-3-5-7-18)19-12-17(28)13-20-21(25(34)32(27)22(19)20)23-24(33)29-26(35)36-23/h3-7,12-14H,8-11,15H2,1-2H3,(H,29,33,35)/b23-21-.
What are the key properties of (5Z)-5-[6-fluoro-11,11-dimethyl-2-oxo-9-[(4-phenylpiperazin-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[6-fluoro-11,11-dimethyl-2-oxo-9-[(4-phenylpiperazin-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 520.66 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[6-fluoro-11,11-dimethyl-2-oxo-9-[(4-phenylpiperazin-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 134717268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).