(2Z,5S)-5-(4-chlorophenyl)-7-methyl-3-oxo-N-phenyl-2-[[5-(1-phenyltetrazol-5-yl)sulfanylfuran-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C32H22ClN7O3S2 — CID 126000453

About (2Z,5S)-5-(4-chlorophenyl)-7-methyl-3-oxo-N-phenyl-2-[[5-(1-phenyltetrazol-5-yl)sulfanylfuran-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2Z,5S)-5-(4-chlorophenyl)-7-methyl-3-oxo-N-phenyl-2-[[5-(1-phenyltetrazol-5-yl)sulfanylfuran-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126000453) has the molecular formula C32H22ClN7O3S2 and a molecular weight of 652.16 g/mol. Its IUPAC name is (2Z,5S)-5-(4-chlorophenyl)-7-methyl-3-oxo-N-phenyl-2-[[5-(1-phenyltetrazol-5-yl)sulfanylfuran-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2Z,5S)-5-(4-chlorophenyl)-7-methyl-3-oxo-N-phenyl-2-[[5-(1-phenyltetrazol-5-yl)sulfanylfuran-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126000453
• Molecular Formula: C32H22ClN7O3S2
• Molecular Weight: 652.16 g/mol
• Exact Mass: 651.09
• IUPAC Name: (2Z,5S)-5-(4-chlorophenyl)-7-methyl-3-oxo-N-phenyl-2-[[5-(1-phenyltetrazol-5-yl)sulfanylfuran-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(Cl)cc2)n2c(s/c(=C\c3ccc(Sc4nnnn4-c4ccccc4)o3)c2=O)=N1
• InChI: InChI=1S/C32H22ClN7O3S2/c1-19-27(29(41)35-22-8-4-2-5-9-22)28(20-12-14-21(33)15-13-20)39-30(42)25(44-31(39)34-19)18-24-16-17-26(43-24)45-32-36-37-38-40(32)23-10-6-3-7-11-23/h2-18,28H,1H3,(H,35,41)/b25-18-/t28-/m0/s1
• InChIKey: XBFGQFGIMVMJOB-QPWQWLJXSA-N
• XLogP: 5.25
• TPSA: 120.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	652.16
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2Z,5S)-5-(4-chlorophenyl)-7-methyl-3-oxo-N-phenyl-2-[[5-(1-phenyltetrazol-5-yl)sulfanylfuran-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2Z,5S)-5-(4-chlorophenyl)-7-methyl-3-oxo-N-phenyl-2-[[5-(1-phenyltetrazol-5-yl)sulfanylfuran-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126000453) is (2Z,5S)-5-(4-chlorophenyl)-7-methyl-3-oxo-N-phenyl-2-[[5-(1-phenyltetrazol-5-yl)sulfanylfuran-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2Z,5S)-5-(4-chlorophenyl)-7-methyl-3-oxo-N-phenyl-2-[[5-(1-phenyltetrazol-5-yl)sulfanylfuran-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2Z,5S)-5-(4-chlorophenyl)-7-methyl-3-oxo-N-phenyl-2-[[5-(1-phenyltetrazol-5-yl)sulfanylfuran-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(Cl)cc2)n2c(s/c(=C\c3ccc(Sc4nnnn4-c4ccccc4)o3)c2=O)=N1.

What is the InChIKey of (2Z,5S)-5-(4-chlorophenyl)-7-methyl-3-oxo-N-phenyl-2-[[5-(1-phenyltetrazol-5-yl)sulfanylfuran-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is XBFGQFGIMVMJOB-QPWQWLJXSA-N. The full InChI is InChI=1S/C32H22ClN7O3S2/c1-19-27(29(41)35-22-8-4-2-5-9-22)28(20-12-14-21(33)15-13-20)39-30(42)25(44-31(39)34-19)18-24-16-17-26(43-24)45-32-36-37-38-40(32)23-10-6-3-7-11-23/h2-18,28H,1H3,(H,35,41)/b25-18-/t28-/m0/s1.

What are the key properties of (2Z,5S)-5-(4-chlorophenyl)-7-methyl-3-oxo-N-phenyl-2-[[5-(1-phenyltetrazol-5-yl)sulfanylfuran-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(2Z,5S)-5-(4-chlorophenyl)-7-methyl-3-oxo-N-phenyl-2-[[5-(1-phenyltetrazol-5-yl)sulfanylfuran-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 652.16 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5S)-5-(4-chlorophenyl)-7-methyl-3-oxo-N-phenyl-2-[[5-(1-phenyltetrazol-5-yl)sulfanylfuran-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126000453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).