(13S)-13-(4-methylphenyl)-14-(1,3-thiazol-2-yl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione

C25H16N2O3S — CID 42066206

IUPAC(13S)-13-(4-methylphenyl)-14-(1,3-thiazol-2-yl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione
SMILESCc1ccc([C@H]2c3c(oc4c(ccc5ccccc54)c3=O)C(=O)N2c2nccs2)cc1
InChIInChI=1S/C25H16N2O3S/c1-14-6-8-16(9-7-14)20-19-21(28)18-11-10-15-4-2-3-5-17(15)22(18)30-23(19)24(29)27(20)25-26-12-13-31-25/h2-13,20H,1H3/t20-/m0/s1
InChIKeyGSVHKBZSIFZMRH-FQEVSTJZSA-N
MW424.48 g/mol
LogP5.46
Rot. Bonds2

About (13S)-13-(4-methylphenyl)-14-(1,3-thiazol-2-yl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione

(13S)-13-(4-methylphenyl)-14-(1,3-thiazol-2-yl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione (PubChem CID 42066206) has the molecular formula C25H16N2O3S and a molecular weight of 424.48 g/mol. Its IUPAC name is (13S)-13-(4-methylphenyl)-14-(1,3-thiazol-2-yl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione.

Molecular Properties

Compound Name(13S)-13-(4-methylphenyl)-14-(1,3-thiazol-2-yl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione
PubChem CID42066206
Molecular FormulaC25H16N2O3S
Molecular Weight424.48 g/mol
Exact Mass424.09
IUPAC Name(13S)-13-(4-methylphenyl)-14-(1,3-thiazol-2-yl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione
SMILESCc1ccc([C@H]2c3c(oc4c(ccc5ccccc54)c3=O)C(=O)N2c2nccs2)cc1
InChIInChI=1S/C25H16N2O3S/c1-14-6-8-16(9-7-14)20-19-21(28)18-11-10-15-4-2-3-5-17(15)22(18)30-23(19)24(29)27(20)25-26-12-13-31-25/h2-13,20H,1H3/t20-/m0/s1
InChIKeyGSVHKBZSIFZMRH-FQEVSTJZSA-N
XLogP5.46
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.48
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (13S)-13-(4-methylphenyl)-14-(1,3-thiazol-2-yl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (13S)-13-(4-methylphenyl)-14-(1,3-thiazol-2-yl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione?
The IUPAC name of (13S)-13-(4-methylphenyl)-14-(1,3-thiazol-2-yl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione (CID 42066206) is (13S)-13-(4-methylphenyl)-14-(1,3-thiazol-2-yl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione.
What is the SMILES notation for (13S)-13-(4-methylphenyl)-14-(1,3-thiazol-2-yl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione?
The canonical SMILES for (13S)-13-(4-methylphenyl)-14-(1,3-thiazol-2-yl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione is Cc1ccc([C@H]2c3c(oc4c(ccc5ccccc54)c3=O)C(=O)N2c2nccs2)cc1.
What is the InChIKey of (13S)-13-(4-methylphenyl)-14-(1,3-thiazol-2-yl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione?
The InChIKey is GSVHKBZSIFZMRH-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H16N2O3S/c1-14-6-8-16(9-7-14)20-19-21(28)18-11-10-15-4-2-3-5-17(15)22(18)30-23(19)24(29)27(20)25-26-12-13-31-25/h2-13,20H,1H3/t20-/m0/s1.
What are the key properties of (13S)-13-(4-methylphenyl)-14-(1,3-thiazol-2-yl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione?
(13S)-13-(4-methylphenyl)-14-(1,3-thiazol-2-yl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione has a molecular weight of 424.48 g/mol, XLogP of 5.46, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-13-(4-methylphenyl)-14-(1,3-thiazol-2-yl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione is sourced from PubChem (CID 42066206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).