ethyl 2-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-yl]-1,3-thiazole-4-carboxylate

C24H22FN5O7S — CID 45380498

IUPACethyl 2-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2noc3c(F)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)n1
InChIInChI=1S/C24H22FN5O7S/c1-4-35-20(31)13-8-38-19(26-13)15-12-5-11-6-24(21(32)27-23(34)28-22(24)33)18-10(3)36-9(2)7-30(18)16(11)14(25)17(12)37-29-15/h5,8-10,18H,4,6-7H2,1-3H3,(H2,27,28,32,33,34)/t9-,10+,18-/m1/s1
InChIKeyUCOROCJYBBPXCB-AUSHCKSDSA-N
MW543.53 g/mol
LogP2.16
Rot. Bonds3

About ethyl 2-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-yl]-1,3-thiazole-4-carboxylate (PubChem CID 45380498) has the molecular formula C24H22FN5O7S and a molecular weight of 543.53 g/mol. Its IUPAC name is ethyl 2-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-yl]-1,3-thiazole-4-carboxylate
PubChem CID45380498
Molecular FormulaC24H22FN5O7S
Molecular Weight543.53 g/mol
Exact Mass543.12
IUPAC Nameethyl 2-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2noc3c(F)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)n1
InChIInChI=1S/C24H22FN5O7S/c1-4-35-20(31)13-8-38-19(26-13)15-12-5-11-6-24(21(32)27-23(34)28-22(24)33)18-10(3)36-9(2)7-30(18)16(11)14(25)17(12)37-29-15/h5,8-10,18H,4,6-7H2,1-3H3,(H2,27,28,32,33,34)/t9-,10+,18-/m1/s1
InChIKeyUCOROCJYBBPXCB-AUSHCKSDSA-N
XLogP2.16
TPSA152.96 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.53
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 2-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-yl]-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-yl]-1,3-thiazole-4-carboxylate (CID 45380498) is ethyl 2-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(-c2noc3c(F)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)n1.
What is the InChIKey of ethyl 2-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is UCOROCJYBBPXCB-AUSHCKSDSA-N. The full InChI is InChI=1S/C24H22FN5O7S/c1-4-35-20(31)13-8-38-19(26-13)15-12-5-11-6-24(21(32)27-23(34)28-22(24)33)18-10(3)36-9(2)7-30(18)16(11)14(25)17(12)37-29-15/h5,8-10,18H,4,6-7H2,1-3H3,(H2,27,28,32,33,34)/t9-,10+,18-/m1/s1.
What are the key properties of ethyl 2-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 543.53 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 45380498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).