(4'R,6'S,7'S)-17'-chloro-13'-(2,4-dichloro-1,3-thiazol-5-yl)-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione

C20H15Cl3N6O5S — CID 58456994

IUPAC(4'R,6'S,7'S)-17'-chloro-13'-(2,4-dichloro-1,3-thiazol-5-yl)-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione
SMILESC[C@@H]1CN2c3c(nc4c(-c5sc(Cl)nc5Cl)noc4c3Cl)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C20H15Cl3N6O5S/c1-5-4-29-11-7(3-20(14(29)6(2)33-5)16(30)26-19(32)27-17(20)31)24-9-10(28-34-12(9)8(11)21)13-15(22)25-18(23)35-13/h5-6,14H,3-4H2,1-2H3,(H2,26,27,30,31,32)/t5-,6+,14-/m1/s1
InChIKeyOAYPPYWVGMKPSI-JWMOJKERSA-N
MW557.80 g/mol
LogP3.20
Rot. Bonds1

About (4'R,6'S,7'S)-17'-chloro-13'-(2,4-dichloro-1,3-thiazol-5-yl)-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione

(4'R,6'S,7'S)-17'-chloro-13'-(2,4-dichloro-1,3-thiazol-5-yl)-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione (PubChem CID 58456994) has the molecular formula C20H15Cl3N6O5S and a molecular weight of 557.80 g/mol. Its IUPAC name is (4'R,6'S,7'S)-17'-chloro-13'-(2,4-dichloro-1,3-thiazol-5-yl)-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione.

Molecular Properties

Compound Name(4'R,6'S,7'S)-17'-chloro-13'-(2,4-dichloro-1,3-thiazol-5-yl)-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione
PubChem CID58456994
Molecular FormulaC20H15Cl3N6O5S
Molecular Weight557.80 g/mol
Exact Mass555.99
IUPAC Name(4'R,6'S,7'S)-17'-chloro-13'-(2,4-dichloro-1,3-thiazol-5-yl)-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione
SMILESC[C@@H]1CN2c3c(nc4c(-c5sc(Cl)nc5Cl)noc4c3Cl)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C20H15Cl3N6O5S/c1-5-4-29-11-7(3-20(14(29)6(2)33-5)16(30)26-19(32)27-17(20)31)24-9-10(28-34-12(9)8(11)21)13-15(22)25-18(23)35-13/h5-6,14H,3-4H2,1-2H3,(H2,26,27,30,31,32)/t5-,6+,14-/m1/s1
InChIKeyOAYPPYWVGMKPSI-JWMOJKERSA-N
XLogP3.20
TPSA139.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.80
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4'R,6'S,7'S)-17'-chloro-13'-(2,4-dichloro-1,3-thiazol-5-yl)-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4'R,6'S,7'S)-17'-chloro-13'-(2,4-dichloro-1,3-thiazol-5-yl)-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione?
The IUPAC name of (4'R,6'S,7'S)-17'-chloro-13'-(2,4-dichloro-1,3-thiazol-5-yl)-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione (CID 58456994) is (4'R,6'S,7'S)-17'-chloro-13'-(2,4-dichloro-1,3-thiazol-5-yl)-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione.
What is the SMILES notation for (4'R,6'S,7'S)-17'-chloro-13'-(2,4-dichloro-1,3-thiazol-5-yl)-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione?
The canonical SMILES for (4'R,6'S,7'S)-17'-chloro-13'-(2,4-dichloro-1,3-thiazol-5-yl)-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione is C[C@@H]1CN2c3c(nc4c(-c5sc(Cl)nc5Cl)noc4c3Cl)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.
What is the InChIKey of (4'R,6'S,7'S)-17'-chloro-13'-(2,4-dichloro-1,3-thiazol-5-yl)-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione?
The InChIKey is OAYPPYWVGMKPSI-JWMOJKERSA-N. The full InChI is InChI=1S/C20H15Cl3N6O5S/c1-5-4-29-11-7(3-20(14(29)6(2)33-5)16(30)26-19(32)27-17(20)31)24-9-10(28-34-12(9)8(11)21)13-15(22)25-18(23)35-13/h5-6,14H,3-4H2,1-2H3,(H2,26,27,30,31,32)/t5-,6+,14-/m1/s1.
What are the key properties of (4'R,6'S,7'S)-17'-chloro-13'-(2,4-dichloro-1,3-thiazol-5-yl)-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione?
(4'R,6'S,7'S)-17'-chloro-13'-(2,4-dichloro-1,3-thiazol-5-yl)-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione has a molecular weight of 557.80 g/mol, XLogP of 3.20, 1 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4'R,6'S,7'S)-17'-chloro-13'-(2,4-dichloro-1,3-thiazol-5-yl)-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione is sourced from PubChem (CID 58456994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).