(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(3-chloro-4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C21H20ClNO3S2 — CID 126347390

About (5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(3-chloro-4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(3-chloro-4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126347390) has the molecular formula C21H20ClNO3S2 and a molecular weight of 433.98 g/mol. Its IUPAC name is (5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(3-chloro-4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(3-chloro-4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126347390
• Molecular Formula: C21H20ClNO3S2
• Molecular Weight: 433.98 g/mol
• Exact Mass: 433.06
• IUPAC Name: (5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(3-chloro-4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CC[C@H](C)Oc1ccc(/C=C2\SC(=S)N(c3ccc(OC)c(Cl)c3)C2=O)cc1
• InChI: InChI=1S/C21H20ClNO3S2/c1-4-13(2)26-16-8-5-14(6-9-16)11-19-20(24)23(21(27)28-19)15-7-10-18(25-3)17(22)12-15/h5-13H,4H2,1-3H3/b19-11-/t13-/m0/s1
• InChIKey: AZVUQHGLBUOMQX-JFENUBAZSA-N
• XLogP: 5.93
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.98
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(3-chloro-4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(3-chloro-4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126347390) is (5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(3-chloro-4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(3-chloro-4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(3-chloro-4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CC[C@H](C)Oc1ccc(/C=C2\SC(=S)N(c3ccc(OC)c(Cl)c3)C2=O)cc1.

What is the InChIKey of (5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(3-chloro-4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is AZVUQHGLBUOMQX-JFENUBAZSA-N. The full InChI is InChI=1S/C21H20ClNO3S2/c1-4-13(2)26-16-8-5-14(6-9-16)11-19-20(24)23(21(27)28-19)15-7-10-18(25-3)17(22)12-15/h5-13H,4H2,1-3H3/b19-11-/t13-/m0/s1.

What are the key properties of (5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(3-chloro-4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(3-chloro-4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 433.98 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(3-chloro-4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126347390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).