(6Z)-6-[[2-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]-5-chlorophenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C27H29ClN4O3S — CID 40951029

About (6Z)-6-[[2-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]-5-chlorophenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6Z)-6-[[2-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]-5-chlorophenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 40951029) has the molecular formula C27H29ClN4O3S and a molecular weight of 525.07 g/mol. Its IUPAC name is (6Z)-6-[[2-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]-5-chlorophenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6Z)-6-[[2-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]-5-chlorophenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 40951029
• Molecular Formula: C27H29ClN4O3S
• Molecular Weight: 525.07 g/mol
• Exact Mass: 524.16
• IUPAC Name: (6Z)-6-[[2-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]-5-chlorophenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C/c2cc(Cl)ccc2OCCOc2ccc([C@@H](C)CC)cc2)/C(=O)N=C2SC(C(C)C)=NN2/1
• InChI: InChI=1S/C27H29ClN4O3S/c1-5-17(4)18-6-9-21(10-7-18)34-12-13-35-23-11-8-20(28)14-19(23)15-22-24(29)32-27(30-25(22)33)36-26(31-32)16(2)3/h6-11,14-17,29H,5,12-13H2,1-4H3/b22-15-,29-24-/t17-/m0/s1
• InChIKey: QZGGBGOIMCVCRP-REMUASCHSA-N
• XLogP: 6.59
• TPSA: 87.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.07
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[[2-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]-5-chlorophenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6Z)-6-[[2-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]-5-chlorophenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 40951029) is (6Z)-6-[[2-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]-5-chlorophenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for (6Z)-6-[[2-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]-5-chlorophenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for (6Z)-6-[[2-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]-5-chlorophenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2cc(Cl)ccc2OCCOc2ccc([C@@H](C)CC)cc2)/C(=O)N=C2SC(C(C)C)=NN2/1.

What is the InChIKey of (6Z)-6-[[2-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]-5-chlorophenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is QZGGBGOIMCVCRP-REMUASCHSA-N. The full InChI is InChI=1S/C27H29ClN4O3S/c1-5-17(4)18-6-9-21(10-7-18)34-12-13-35-23-11-8-20(28)14-19(23)15-22-24(29)32-27(30-25(22)33)36-26(31-32)16(2)3/h6-11,14-17,29H,5,12-13H2,1-4H3/b22-15-,29-24-/t17-/m0/s1.

What are the key properties of (6Z)-6-[[2-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]-5-chlorophenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

(6Z)-6-[[2-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]-5-chlorophenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 525.07 g/mol, XLogP of 6.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-6-[[2-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]-5-chlorophenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 40951029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).