1-[3-[(2-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea

C19H18FN5O4S2 — CID 3768348

IUPAC1-[3-[(2-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea
SMILESCC1(C)SC(=S)N(N=Cc2ccccc2F)C1N(O)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H18FN5O4S2/c1-19(2)16(23(18(30)31-19)21-11-12-5-3-4-6-15(12)20)24(27)17(26)22-13-7-9-14(10-8-13)25(28)29/h3-11,16,27H,1-2H3,(H,22,26)
InChIKeyVKBUPRCSCRHPIM-UHFFFAOYSA-N
MW463.52 g/mol
LogP4.43
Rot. Bonds5

About 1-[3-[(2-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea

1-[3-[(2-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea (PubChem CID 3768348) has the molecular formula C19H18FN5O4S2 and a molecular weight of 463.52 g/mol. Its IUPAC name is 1-[3-[(2-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[3-[(2-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea
PubChem CID3768348
Molecular FormulaC19H18FN5O4S2
Molecular Weight463.52 g/mol
Exact Mass463.08
IUPAC Name1-[3-[(2-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea
SMILESCC1(C)SC(=S)N(N=Cc2ccccc2F)C1N(O)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H18FN5O4S2/c1-19(2)16(23(18(30)31-19)21-11-12-5-3-4-6-15(12)20)24(27)17(26)22-13-7-9-14(10-8-13)25(28)29/h3-11,16,27H,1-2H3,(H,22,26)
InChIKeyVKBUPRCSCRHPIM-UHFFFAOYSA-N
XLogP4.43
TPSA111.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[3-[(2-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea?
The IUPAC name of 1-[3-[(2-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea (CID 3768348) is 1-[3-[(2-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-[3-[(2-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-[3-[(2-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea is CC1(C)SC(=S)N(N=Cc2ccccc2F)C1N(O)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[3-[(2-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea?
The InChIKey is VKBUPRCSCRHPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O4S2/c1-19(2)16(23(18(30)31-19)21-11-12-5-3-4-6-15(12)20)24(27)17(26)22-13-7-9-14(10-8-13)25(28)29/h3-11,16,27H,1-2H3,(H,22,26).
What are the key properties of 1-[3-[(2-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea?
1-[3-[(2-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea has a molecular weight of 463.52 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea is sourced from PubChem (CID 3768348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).