12-(3-hydroxyphenyl)-15-oxa-5-thia-2,4,9-triazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),8,16,18,20-hexaene-10,14-dione

C22H15N3O4S — CID 156905714

IUPAC12-(3-hydroxyphenyl)-15-oxa-5-thia-2,4,9-triazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),8,16,18,20-hexaene-10,14-dione
SMILESO=c1nc2n(c3c1C(c1cccc(O)c1)c1c(c4ccccc4oc1=O)N3)SCC2
InChIInChI=1S/C22H15N3O4S/c26-12-5-3-4-11(10-12)16-17-19(13-6-1-2-7-14(13)29-22(17)28)24-20-18(16)21(27)23-15-8-9-30-25(15)20/h1-7,10,16,24,26H,8-9H2
InChIKeyIKZSMUQFAANXLH-UHFFFAOYSA-N
MW417.45 g/mol
LogP3.34
Rot. Bonds1

About 12-(3-hydroxyphenyl)-15-oxa-5-thia-2,4,9-triazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),8,16,18,20-hexaene-10,14-dione

12-(3-hydroxyphenyl)-15-oxa-5-thia-2,4,9-triazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),8,16,18,20-hexaene-10,14-dione (PubChem CID 156905714) has the molecular formula C22H15N3O4S and a molecular weight of 417.45 g/mol. Its IUPAC name is 12-(3-hydroxyphenyl)-15-oxa-5-thia-2,4,9-triazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),8,16,18,20-hexaene-10,14-dione.

Molecular Properties

Compound Name12-(3-hydroxyphenyl)-15-oxa-5-thia-2,4,9-triazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),8,16,18,20-hexaene-10,14-dione
PubChem CID156905714
Molecular FormulaC22H15N3O4S
Molecular Weight417.45 g/mol
Exact Mass417.08
IUPAC Name12-(3-hydroxyphenyl)-15-oxa-5-thia-2,4,9-triazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),8,16,18,20-hexaene-10,14-dione
SMILESO=c1nc2n(c3c1C(c1cccc(O)c1)c1c(c4ccccc4oc1=O)N3)SCC2
InChIInChI=1S/C22H15N3O4S/c26-12-5-3-4-11(10-12)16-17-19(13-6-1-2-7-14(13)29-22(17)28)24-20-18(16)21(27)23-15-8-9-30-25(15)20/h1-7,10,16,24,26H,8-9H2
InChIKeyIKZSMUQFAANXLH-UHFFFAOYSA-N
XLogP3.34
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 12-(3-hydroxyphenyl)-15-oxa-5-thia-2,4,9-triazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),8,16,18,20-hexaene-10,14-dione with MolForge

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Related Compounds

12-[4-(dimethylamino)phenyl]-15-oxa-5-thia-2,4,9-triazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),8,16,18,20-hexaene-10,14-dione
CID 156905738
2-(3-chlorophenyl)-20-oxa-5,6,12-triazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),6,9,14,16,18-octaen-21-one
CID 137019051
11-(3-chlorophenyl)-15-sulfanylidene-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17)-pentaene-9,13-dione
CID 139030793
(11S)-11-(4-hydroxyphenyl)-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaen-9-one
CID 137085351
2-(3-hydroxy-4-methoxyphenyl)-20-oxa-6,7,12-triazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),5,9,14,16,18-octaen-21-one
CID 164576350
13-(3-bromo-4-hydroxy-5-methoxyphenyl)-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one
CID 3926468
13-pyridin-2-yl-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one
CID 2945209
11-(3,4-difluorophenyl)-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaen-9-one
CID 137192278
4-(3-hydroxyphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one
CID 2992745
4-(9,13-dioxo-15-sulfanylidene-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17)-pentaen-11-yl)benzonitrile
CID 139030803
15-amino-13-(3-fluorophenyl)-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one
CID 72708067
(4R)-4-(1,3-benzodioxol-5-yl)-3,4-dihydro-1H-chromeno[4,3-d]pyrimidine-2,5-dione
CID 2476563

Frequently Asked Questions

What is the IUPAC name of 12-(3-hydroxyphenyl)-15-oxa-5-thia-2,4,9-triazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),8,16,18,20-hexaene-10,14-dione?
The IUPAC name of 12-(3-hydroxyphenyl)-15-oxa-5-thia-2,4,9-triazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),8,16,18,20-hexaene-10,14-dione (CID 156905714) is 12-(3-hydroxyphenyl)-15-oxa-5-thia-2,4,9-triazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),8,16,18,20-hexaene-10,14-dione.
What is the SMILES notation for 12-(3-hydroxyphenyl)-15-oxa-5-thia-2,4,9-triazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),8,16,18,20-hexaene-10,14-dione?
The canonical SMILES for 12-(3-hydroxyphenyl)-15-oxa-5-thia-2,4,9-triazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),8,16,18,20-hexaene-10,14-dione is O=c1nc2n(c3c1C(c1cccc(O)c1)c1c(c4ccccc4oc1=O)N3)SCC2.
What is the InChIKey of 12-(3-hydroxyphenyl)-15-oxa-5-thia-2,4,9-triazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),8,16,18,20-hexaene-10,14-dione?
The InChIKey is IKZSMUQFAANXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O4S/c26-12-5-3-4-11(10-12)16-17-19(13-6-1-2-7-14(13)29-22(17)28)24-20-18(16)21(27)23-15-8-9-30-25(15)20/h1-7,10,16,24,26H,8-9H2.
What are the key properties of 12-(3-hydroxyphenyl)-15-oxa-5-thia-2,4,9-triazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),8,16,18,20-hexaene-10,14-dione?
12-(3-hydroxyphenyl)-15-oxa-5-thia-2,4,9-triazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),8,16,18,20-hexaene-10,14-dione has a molecular weight of 417.45 g/mol, XLogP of 3.34, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3-hydroxyphenyl)-15-oxa-5-thia-2,4,9-triazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),8,16,18,20-hexaene-10,14-dione is sourced from PubChem (CID 156905714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).