[2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

C20H20ClN3O4S2 — CID 41118302

About [2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

[2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (PubChem CID 41118302) has the molecular formula C20H20ClN3O4S2 and a molecular weight of 465.98 g/mol. Its IUPAC name is [2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.

Molecular Properties

• Compound Name: [2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
• PubChem CID: 41118302
• Molecular Formula: C20H20ClN3O4S2
• Molecular Weight: 465.98 g/mol
• Exact Mass: 465.06
• IUPAC Name: [2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
• SMILES: C[C@@]12CCC(=O)N1[C@@H](C(=O)OCC(=O)/N=c1\sccn1Cc1ccccc1Cl)CS2
• InChI: InChI=1S/C20H20ClN3O4S2/c1-20-7-6-17(26)24(20)15(12-30-20)18(27)28-11-16(25)22-19-23(8-9-29-19)10-13-4-2-3-5-14(13)21/h2-5,8-9,15H,6-7,10-12H2,1H3/b22-19-/t15-,20-/m1/s1
• InChIKey: VOVRVDLIVWZDBU-HSEUQCPUSA-N
• XLogP: 2.68
• TPSA: 80.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.98
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?

The IUPAC name of [2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (CID 41118302) is [2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.

What is the SMILES notation for [2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?

The canonical SMILES for [2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is C[C@@]12CCC(=O)N1[C@@H](C(=O)OCC(=O)/N=c1\sccn1Cc1ccccc1Cl)CS2.

What is the InChIKey of [2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?

The InChIKey is VOVRVDLIVWZDBU-HSEUQCPUSA-N. The full InChI is InChI=1S/C20H20ClN3O4S2/c1-20-7-6-17(26)24(20)15(12-30-20)18(27)28-11-16(25)22-19-23(8-9-29-19)10-13-4-2-3-5-14(13)21/h2-5,8-9,15H,6-7,10-12H2,1H3/b22-19-/t15-,20-/m1/s1.

What are the key properties of [2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?

[2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate has a molecular weight of 465.98 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 41118302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).