(6E)-6-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C27H29ClN4O4S — CID 98086697

About (6E)-6-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6E)-6-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 98086697) has the molecular formula C27H29ClN4O4S and a molecular weight of 541.07 g/mol. Its IUPAC name is (6E)-6-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6E)-6-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 98086697
• Molecular Formula: C27H29ClN4O4S
• Molecular Weight: 541.07 g/mol
• Exact Mass: 540.16
• IUPAC Name: (6E)-6-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C\c2cc(Cl)c(OCCOc3ccc([C@H](C)CC)cc3)c(OC)c2)/C(=O)N=C2SC(CC)=NN2/1
• InChI: InChI=1S/C27H29ClN4O4S/c1-5-16(3)18-7-9-19(10-8-18)35-11-12-36-24-21(28)14-17(15-22(24)34-4)13-20-25(29)32-27(30-26(20)33)37-23(6-2)31-32/h7-10,13-16,29H,5-6,11-12H2,1-4H3/b20-13+,29-25-/t16-/m1/s1
• InChIKey: QBUXSCRSQWLXAQ-MNKHPFMDSA-N
• XLogP: 6.35
• TPSA: 96.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.07
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 (6E)-6-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6E)-6-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 98086697) is (6E)-6-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for (6E)-6-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for (6E)-6-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2cc(Cl)c(OCCOc3ccc([C@H](C)CC)cc3)c(OC)c2)/C(=O)N=C2SC(CC)=NN2/1.

What is the InChIKey of (6E)-6-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is QBUXSCRSQWLXAQ-MNKHPFMDSA-N. The full InChI is InChI=1S/C27H29ClN4O4S/c1-5-16(3)18-7-9-19(10-8-18)35-11-12-36-24-21(28)14-17(15-22(24)34-4)13-20-25(29)32-27(30-26(20)33)37-23(6-2)31-32/h7-10,13-16,29H,5-6,11-12H2,1-4H3/b20-13+,29-25-/t16-/m1/s1.

What are the key properties of (6E)-6-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

(6E)-6-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 541.07 g/mol, XLogP of 6.35, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-6-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 98086697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).