(6Z)-3-benzylsulfanyl-6-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one

C27H21ClN4O3S2 — CID 6060983

About (6Z)-3-benzylsulfanyl-6-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one

(6Z)-3-benzylsulfanyl-6-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one (PubChem CID 6060983) has the molecular formula C27H21ClN4O3S2 and a molecular weight of 549.08 g/mol. Its IUPAC name is (6Z)-3-benzylsulfanyl-6-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6Z)-3-benzylsulfanyl-6-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
• PubChem CID: 6060983
• Molecular Formula: C27H21ClN4O3S2
• Molecular Weight: 549.08 g/mol
• Exact Mass: 548.07
• IUPAC Name: (6Z)-3-benzylsulfanyl-6-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C/c2ccc(OCc3ccccc3Cl)c(OC)c2)/C(=O)N=C2SN=C(SCc3ccccc3)N2/1
• InChI: InChI=1S/C27H21ClN4O3S2/c1-34-23-14-18(11-12-22(23)35-15-19-9-5-6-10-21(19)28)13-20-24(29)32-26(30-25(20)33)37-31-27(32)36-16-17-7-3-2-4-8-17/h2-14,29H,15-16H2,1H3/b20-13-,29-24-
• InChIKey: CTWQTZOVOWUEJU-AWNUFMCDSA-N
• XLogP: 6.44
• TPSA: 87.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.08
LogP ≤ 5	6.44
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6Z)-3-benzylsulfanyl-6-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?

The IUPAC name of (6Z)-3-benzylsulfanyl-6-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one (CID 6060983) is (6Z)-3-benzylsulfanyl-6-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one.

What is the SMILES notation for (6Z)-3-benzylsulfanyl-6-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?

The canonical SMILES for (6Z)-3-benzylsulfanyl-6-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one is [H]/N=C1C(=C/c2ccc(OCc3ccccc3Cl)c(OC)c2)/C(=O)N=C2SN=C(SCc3ccccc3)N2/1.

What is the InChIKey of (6Z)-3-benzylsulfanyl-6-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?

The InChIKey is CTWQTZOVOWUEJU-AWNUFMCDSA-N. The full InChI is InChI=1S/C27H21ClN4O3S2/c1-34-23-14-18(11-12-22(23)35-15-19-9-5-6-10-21(19)28)13-20-24(29)32-26(30-25(20)33)37-31-27(32)36-16-17-7-3-2-4-8-17/h2-14,29H,15-16H2,1H3/b20-13-,29-24-.

What are the key properties of (6Z)-3-benzylsulfanyl-6-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?

(6Z)-3-benzylsulfanyl-6-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one has a molecular weight of 549.08 g/mol, XLogP of 6.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-3-benzylsulfanyl-6-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one is sourced from PubChem (CID 6060983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).