(3S,7S)-14-methoxy-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione

C31H36N4O5S — CID 138381349

About (3S,7S)-14-methoxy-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione

(3S,7S)-14-methoxy-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione (PubChem CID 138381349) has the molecular formula C31H36N4O5S and a molecular weight of 576.72 g/mol. Its IUPAC name is (3S,7S)-14-methoxy-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione.

Molecular Properties

• Compound Name: (3S,7S)-14-methoxy-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione
• PubChem CID: 138381349
• Molecular Formula: C31H36N4O5S
• Molecular Weight: 576.72 g/mol
• Exact Mass: 576.24
• IUPAC Name: (3S,7S)-14-methoxy-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione
• SMILES: COc1cc2ccc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(Cc3nc4c(s3)CCCC4)C[C@@H]1NC(=O)CC2
• InChI: InChI=1S/C31H36N4O5S/c1-38-26-14-20-8-12-25(26)39-19-30(37)32-15-21-6-10-22(11-7-21)40-27-17-35(16-24(27)33-29(36)13-9-20)18-31-34-23-4-2-3-5-28(23)41-31/h6-8,10-12,14,24,27H,2-5,9,13,15-19H2,1H3,(H,32,37)(H,33,36)/t24-,27-/m0/s1
• InChIKey: LBWFUJWSOCGJSK-IGKIAQTJSA-N
• XLogP: 3.42
• TPSA: 102.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.72
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-14-methoxy-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione?

The IUPAC name of (3S,7S)-14-methoxy-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione (CID 138381349) is (3S,7S)-14-methoxy-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione.

What is the SMILES notation for (3S,7S)-14-methoxy-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione?

The canonical SMILES for (3S,7S)-14-methoxy-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione is COc1cc2ccc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(Cc3nc4c(s3)CCCC4)C[C@@H]1NC(=O)CC2.

What is the InChIKey of (3S,7S)-14-methoxy-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione?

The InChIKey is LBWFUJWSOCGJSK-IGKIAQTJSA-N. The full InChI is InChI=1S/C31H36N4O5S/c1-38-26-14-20-8-12-25(26)39-19-30(37)32-15-21-6-10-22(11-7-21)40-27-17-35(16-24(27)33-29(36)13-9-20)18-31-34-23-4-2-3-5-28(23)41-31/h6-8,10-12,14,24,27H,2-5,9,13,15-19H2,1H3,(H,32,37)(H,33,36)/t24-,27-/m0/s1.

What are the key properties of (3S,7S)-14-methoxy-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione?

(3S,7S)-14-methoxy-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione has a molecular weight of 576.72 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7S)-14-methoxy-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione is sourced from PubChem (CID 138381349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).