1-[(4R)-3-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-(4-chlorophenyl)-1-hydroxyurea

C19H17Cl2FN4O2S2 — CID 40884139

IUPAC1-[(4R)-3-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-(4-chlorophenyl)-1-hydroxyurea
SMILESCC1(C)SC(=S)N(/N=C\c2c(F)cccc2Cl)[C@@H]1N(O)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H17Cl2FN4O2S2/c1-19(2)16(26(28)17(27)24-12-8-6-11(20)7-9-12)25(18(29)30-19)23-10-13-14(21)4-3-5-15(13)22/h3-10,16,28H,1-2H3,(H,24,27)/b23-10-/t16-/m1/s1
InChIKeyRNVVIXFSHSZGLG-SQTWMXCFSA-N
MW487.41 g/mol
LogP5.83
Rot. Bonds4

About 1-[(4R)-3-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-(4-chlorophenyl)-1-hydroxyurea

1-[(4R)-3-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-(4-chlorophenyl)-1-hydroxyurea (PubChem CID 40884139) has the molecular formula C19H17Cl2FN4O2S2 and a molecular weight of 487.41 g/mol. Its IUPAC name is 1-[(4R)-3-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-(4-chlorophenyl)-1-hydroxyurea.

Molecular Properties

Compound Name1-[(4R)-3-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-(4-chlorophenyl)-1-hydroxyurea
PubChem CID40884139
Molecular FormulaC19H17Cl2FN4O2S2
Molecular Weight487.41 g/mol
Exact Mass486.02
IUPAC Name1-[(4R)-3-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-(4-chlorophenyl)-1-hydroxyurea
SMILESCC1(C)SC(=S)N(/N=C\c2c(F)cccc2Cl)[C@@H]1N(O)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H17Cl2FN4O2S2/c1-19(2)16(26(28)17(27)24-12-8-6-11(20)7-9-12)25(18(29)30-19)23-10-13-14(21)4-3-5-15(13)22/h3-10,16,28H,1-2H3,(H,24,27)/b23-10-/t16-/m1/s1
InChIKeyRNVVIXFSHSZGLG-SQTWMXCFSA-N
XLogP5.83
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.41
LogP ≤ 55.83
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'}

Analyze 1-[(4R)-3-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-(4-chlorophenyl)-1-hydroxyurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-3-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-(4-chlorophenyl)-1-hydroxyurea?
The IUPAC name of 1-[(4R)-3-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-(4-chlorophenyl)-1-hydroxyurea (CID 40884139) is 1-[(4R)-3-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-(4-chlorophenyl)-1-hydroxyurea.
What is the SMILES notation for 1-[(4R)-3-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-(4-chlorophenyl)-1-hydroxyurea?
The canonical SMILES for 1-[(4R)-3-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-(4-chlorophenyl)-1-hydroxyurea is CC1(C)SC(=S)N(/N=C\c2c(F)cccc2Cl)[C@@H]1N(O)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4R)-3-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-(4-chlorophenyl)-1-hydroxyurea?
The InChIKey is RNVVIXFSHSZGLG-SQTWMXCFSA-N. The full InChI is InChI=1S/C19H17Cl2FN4O2S2/c1-19(2)16(26(28)17(27)24-12-8-6-11(20)7-9-12)25(18(29)30-19)23-10-13-14(21)4-3-5-15(13)22/h3-10,16,28H,1-2H3,(H,24,27)/b23-10-/t16-/m1/s1.
What are the key properties of 1-[(4R)-3-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-(4-chlorophenyl)-1-hydroxyurea?
1-[(4R)-3-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-(4-chlorophenyl)-1-hydroxyurea has a molecular weight of 487.41 g/mol, XLogP of 5.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-3-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-(4-chlorophenyl)-1-hydroxyurea is sourced from PubChem (CID 40884139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).