13-(1,3-benzoxazol-2-ylsulfanylmethyl)-9-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol

C27H19N5O4S — CID 3477549

About 13-(1,3-benzoxazol-2-ylsulfanylmethyl)-9-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol

13-(1,3-benzoxazol-2-ylsulfanylmethyl)-9-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol (PubChem CID 3477549) has the molecular formula C27H19N5O4S and a molecular weight of 509.55 g/mol. Its IUPAC name is 13-(1,3-benzoxazol-2-ylsulfanylmethyl)-9-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol.

Molecular Properties

• Compound Name: 13-(1,3-benzoxazol-2-ylsulfanylmethyl)-9-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
• PubChem CID: 3477549
• Molecular Formula: C27H19N5O4S
• Molecular Weight: 509.55 g/mol
• Exact Mass: 509.12
• IUPAC Name: 13-(1,3-benzoxazol-2-ylsulfanylmethyl)-9-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
• SMILES: COc1ccc(C2c3ccc(O)cc3Oc3ncn4nc(CSc5nc6ccccc6o5)nc4c32)cc1
• InChI: InChI=1S/C27H19N5O4S/c1-34-17-9-6-15(7-10-17)23-18-11-8-16(33)12-21(18)35-26-24(23)25-30-22(31-32(25)14-28-26)13-37-27-29-19-4-2-3-5-20(19)36-27/h2-12,14,23,33H,13H2,1H3
• InChIKey: JXKXJOPBZTZJIQ-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 107.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.55
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 13-(1,3-benzoxazol-2-ylsulfanylmethyl)-9-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol?

The IUPAC name of 13-(1,3-benzoxazol-2-ylsulfanylmethyl)-9-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol (CID 3477549) is 13-(1,3-benzoxazol-2-ylsulfanylmethyl)-9-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol.

What is the SMILES notation for 13-(1,3-benzoxazol-2-ylsulfanylmethyl)-9-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol?

The canonical SMILES for 13-(1,3-benzoxazol-2-ylsulfanylmethyl)-9-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol is COc1ccc(C2c3ccc(O)cc3Oc3ncn4nc(CSc5nc6ccccc6o5)nc4c32)cc1.

What is the InChIKey of 13-(1,3-benzoxazol-2-ylsulfanylmethyl)-9-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol?

The InChIKey is JXKXJOPBZTZJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N5O4S/c1-34-17-9-6-15(7-10-17)23-18-11-8-16(33)12-21(18)35-26-24(23)25-30-22(31-32(25)14-28-26)13-37-27-29-19-4-2-3-5-20(19)36-27/h2-12,14,23,33H,13H2,1H3.

What are the key properties of 13-(1,3-benzoxazol-2-ylsulfanylmethyl)-9-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol?

13-(1,3-benzoxazol-2-ylsulfanylmethyl)-9-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol has a molecular weight of 509.55 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(1,3-benzoxazol-2-ylsulfanylmethyl)-9-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol is sourced from PubChem (CID 3477549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).