(5Z)-5-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one

C21H15ClF2N4OS — CID 26494781

IUPAC(5Z)-5-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCc1nn(Cc2ccc(F)cc2)c(Cl)c1/C=C1\NC(=S)N(c2ccccc2F)C1=O
InChIInChI=1S/C21H15ClF2N4OS/c1-12-15(19(22)27(26-12)11-13-6-8-14(23)9-7-13)10-17-20(29)28(21(30)25-17)18-5-3-2-4-16(18)24/h2-10H,11H2,1H3,(H,25,30)/b17-10-
InChIKeyVRMSTCJBTFWOGW-YVLHZVERSA-N
MW444.89 g/mol
LogP4.43
Rot. Bonds4

About (5Z)-5-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 26494781) has the molecular formula C21H15ClF2N4OS and a molecular weight of 444.89 g/mol. Its IUPAC name is (5Z)-5-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID26494781
Molecular FormulaC21H15ClF2N4OS
Molecular Weight444.89 g/mol
Exact Mass444.06
IUPAC Name(5Z)-5-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCc1nn(Cc2ccc(F)cc2)c(Cl)c1/C=C1\NC(=S)N(c2ccccc2F)C1=O
InChIInChI=1S/C21H15ClF2N4OS/c1-12-15(19(22)27(26-12)11-13-6-8-14(23)9-7-13)10-17-20(29)28(21(30)25-17)18-5-3-2-4-16(18)24/h2-10H,11H2,1H3,(H,25,30)/b17-10-
InChIKeyVRMSTCJBTFWOGW-YVLHZVERSA-N
XLogP4.43
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.89
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one (CID 26494781) is (5Z)-5-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one is Cc1nn(Cc2ccc(F)cc2)c(Cl)c1/C=C1\NC(=S)N(c2ccccc2F)C1=O.
What is the InChIKey of (5Z)-5-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is VRMSTCJBTFWOGW-YVLHZVERSA-N. The full InChI is InChI=1S/C21H15ClF2N4OS/c1-12-15(19(22)27(26-12)11-13-6-8-14(23)9-7-13)10-17-20(29)28(21(30)25-17)18-5-3-2-4-16(18)24/h2-10H,11H2,1H3,(H,25,30)/b17-10-.
What are the key properties of (5Z)-5-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 444.89 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 26494781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).