methyl 2-[(9S)-4,5,13-trimethyl-7-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate

C26H25N5O2S2 — CID 91591229

About methyl 2-[(9S)-4,5,13-trimethyl-7-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate

methyl 2-[(9S)-4,5,13-trimethyl-7-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate (PubChem CID 91591229) has the molecular formula C26H25N5O2S2 and a molecular weight of 503.65 g/mol. Its IUPAC name is methyl 2-[(9S)-4,5,13-trimethyl-7-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(9S)-4,5,13-trimethyl-7-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
• PubChem CID: 91591229
• Molecular Formula: C26H25N5O2S2
• Molecular Weight: 503.65 g/mol
• Exact Mass: 503.14
• IUPAC Name: methyl 2-[(9S)-4,5,13-trimethyl-7-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
• SMILES: COC(=O)C[C@@H]1N=C(c2ccc(C=Cc3scnc3C)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
• InChI: InChI=1S/C26H25N5O2S2/c1-14-16(3)35-26-23(14)24(28-20(12-22(32)33-5)25-30-29-17(4)31(25)26)19-9-6-18(7-10-19)8-11-21-15(2)27-13-34-21/h6-11,13,20H,12H2,1-5H3/t20-/m0/s1
• InChIKey: ARDUDQCCFUUEBJ-FQEVSTJZSA-N
• XLogP: 5.64
• TPSA: 82.26 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.65
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(9S)-4,5,13-trimethyl-7-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?

The IUPAC name of methyl 2-[(9S)-4,5,13-trimethyl-7-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate (CID 91591229) is methyl 2-[(9S)-4,5,13-trimethyl-7-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate.

What is the SMILES notation for methyl 2-[(9S)-4,5,13-trimethyl-7-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?

The canonical SMILES for methyl 2-[(9S)-4,5,13-trimethyl-7-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate is COC(=O)C[C@@H]1N=C(c2ccc(C=Cc3scnc3C)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.

What is the InChIKey of methyl 2-[(9S)-4,5,13-trimethyl-7-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?

The InChIKey is ARDUDQCCFUUEBJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H25N5O2S2/c1-14-16(3)35-26-23(14)24(28-20(12-22(32)33-5)25-30-29-17(4)31(25)26)19-9-6-18(7-10-19)8-11-21-15(2)27-13-34-21/h6-11,13,20H,12H2,1-5H3/t20-/m0/s1.

What are the key properties of methyl 2-[(9S)-4,5,13-trimethyl-7-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?

methyl 2-[(9S)-4,5,13-trimethyl-7-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate has a molecular weight of 503.65 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(9S)-4,5,13-trimethyl-7-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate is sourced from PubChem (CID 91591229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).