(3S,8R)-23-fluoro-6-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-14-methoxy-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione

C29H28FN5O6S — CID 170504914

About (3S,8R)-23-fluoro-6-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-14-methoxy-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione

(3S,8R)-23-fluoro-6-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-14-methoxy-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione (PubChem CID 170504914) has the molecular formula C29H28FN5O6S and a molecular weight of 593.64 g/mol. Its IUPAC name is (3S,8R)-23-fluoro-6-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-14-methoxy-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione.

Molecular Properties

• Compound Name: (3S,8R)-23-fluoro-6-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-14-methoxy-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione
• PubChem CID: 170504914
• Molecular Formula: C29H28FN5O6S
• Molecular Weight: 593.64 g/mol
• Exact Mass: 593.17
• IUPAC Name: (3S,8R)-23-fluoro-6-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-14-methoxy-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione
• SMILES: COc1ccc2cc1OCC(=O)N[C@@H]1CN(C(=O)Cc3cn4ccsc4n3)CC[C@@H]1Oc1cc(F)cc(c1)CNC2=O
• InChI: InChI=1S/C29H28FN5O6S/c1-39-24-3-2-18-10-25(24)40-16-26(36)33-22-15-34(27(37)12-20-14-35-6-7-42-29(35)32-20)5-4-23(22)41-21-9-17(8-19(30)11-21)13-31-28(18)38/h2-3,6-11,14,22-23H,4-5,12-13,15-16H2,1H3,(H,31,38)(H,33,36)/t22-,23+/m1/s1
• InChIKey: IBLXZXBDCCRFCC-PKTZIBPZSA-N
• XLogP: 2.57
• TPSA: 123.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.64
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S,8R)-23-fluoro-6-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-14-methoxy-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione?

The IUPAC name of (3S,8R)-23-fluoro-6-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-14-methoxy-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione (CID 170504914) is (3S,8R)-23-fluoro-6-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-14-methoxy-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione.

What is the SMILES notation for (3S,8R)-23-fluoro-6-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-14-methoxy-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione?

The canonical SMILES for (3S,8R)-23-fluoro-6-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-14-methoxy-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione is COc1ccc2cc1OCC(=O)N[C@@H]1CN(C(=O)Cc3cn4ccsc4n3)CC[C@@H]1Oc1cc(F)cc(c1)CNC2=O.

What is the InChIKey of (3S,8R)-23-fluoro-6-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-14-methoxy-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione?

The InChIKey is IBLXZXBDCCRFCC-PKTZIBPZSA-N. The full InChI is InChI=1S/C29H28FN5O6S/c1-39-24-3-2-18-10-25(24)40-16-26(36)33-22-15-34(27(37)12-20-14-35-6-7-42-29(35)32-20)5-4-23(22)41-21-9-17(8-19(30)11-21)13-31-28(18)38/h2-3,6-11,14,22-23H,4-5,12-13,15-16H2,1H3,(H,31,38)(H,33,36)/t22-,23+/m1/s1.

What are the key properties of (3S,8R)-23-fluoro-6-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-14-methoxy-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione?

(3S,8R)-23-fluoro-6-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-14-methoxy-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione has a molecular weight of 593.64 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8R)-23-fluoro-6-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-14-methoxy-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione is sourced from PubChem (CID 170504914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).