1-[(4S)-3-[(Z)-(2-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-phenylurea

C19H19FN4O2S2 — CID 7360957

IUPAC1-[(4S)-3-[(Z)-(2-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-phenylurea
SMILESCC1(C)SC(=S)N(/N=C\c2ccccc2F)[C@H]1N(O)C(=O)Nc1ccccc1
InChIInChI=1S/C19H19FN4O2S2/c1-19(2)16(24(26)17(25)22-14-9-4-3-5-10-14)23(18(27)28-19)21-12-13-8-6-7-11-15(13)20/h3-12,16,26H,1-2H3,(H,22,25)/b21-12-/t16-/m0/s1
InChIKeyHVNVNQRRAFMDLP-IXGURIBZSA-N
MW418.52 g/mol
LogP4.52
Rot. Bonds4

About 1-[(4S)-3-[(Z)-(2-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-phenylurea

1-[(4S)-3-[(Z)-(2-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-phenylurea (PubChem CID 7360957) has the molecular formula C19H19FN4O2S2 and a molecular weight of 418.52 g/mol. Its IUPAC name is 1-[(4S)-3-[(Z)-(2-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-phenylurea.

Molecular Properties

Compound Name1-[(4S)-3-[(Z)-(2-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-phenylurea
PubChem CID7360957
Molecular FormulaC19H19FN4O2S2
Molecular Weight418.52 g/mol
Exact Mass418.09
IUPAC Name1-[(4S)-3-[(Z)-(2-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-phenylurea
SMILESCC1(C)SC(=S)N(/N=C\c2ccccc2F)[C@H]1N(O)C(=O)Nc1ccccc1
InChIInChI=1S/C19H19FN4O2S2/c1-19(2)16(24(26)17(25)22-14-9-4-3-5-10-14)23(18(27)28-19)21-12-13-8-6-7-11-15(13)20/h3-12,16,26H,1-2H3,(H,22,25)/b21-12-/t16-/m0/s1
InChIKeyHVNVNQRRAFMDLP-IXGURIBZSA-N
XLogP4.52
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-3-[(Z)-(2-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-phenylurea?
The IUPAC name of 1-[(4S)-3-[(Z)-(2-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-phenylurea (CID 7360957) is 1-[(4S)-3-[(Z)-(2-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-phenylurea.
What is the SMILES notation for 1-[(4S)-3-[(Z)-(2-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-phenylurea?
The canonical SMILES for 1-[(4S)-3-[(Z)-(2-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-phenylurea is CC1(C)SC(=S)N(/N=C\c2ccccc2F)[C@H]1N(O)C(=O)Nc1ccccc1.
What is the InChIKey of 1-[(4S)-3-[(Z)-(2-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-phenylurea?
The InChIKey is HVNVNQRRAFMDLP-IXGURIBZSA-N. The full InChI is InChI=1S/C19H19FN4O2S2/c1-19(2)16(24(26)17(25)22-14-9-4-3-5-10-14)23(18(27)28-19)21-12-13-8-6-7-11-15(13)20/h3-12,16,26H,1-2H3,(H,22,25)/b21-12-/t16-/m0/s1.
What are the key properties of 1-[(4S)-3-[(Z)-(2-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-phenylurea?
1-[(4S)-3-[(Z)-(2-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-phenylurea has a molecular weight of 418.52 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-3-[(Z)-(2-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-phenylurea is sourced from PubChem (CID 7360957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).