(14Z)-14-[(5-bromo-2-hydroxyphenyl)methylidene]-3-thia-1,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),15,17,19-pentaen-11-one

C25H21BrN2O2S — CID 45155574

IUPAC(14Z)-14-[(5-bromo-2-hydroxyphenyl)methylidene]-3-thia-1,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),15,17,19-pentaen-11-one
SMILESO=C1NC2/C(=C\c3cc(Br)ccc3O)c3ccccc3CN2c2sc3c(c21)CCCC3
InChIInChI=1S/C25H21BrN2O2S/c26-16-9-10-20(29)15(11-16)12-19-17-6-2-1-5-14(17)13-28-23(19)27-24(30)22-18-7-3-4-8-21(18)31-25(22)28/h1-2,5-6,9-12,23,29H,3-4,7-8,13H2,(H,27,30)/b19-12-
InChIKeyDDNUSOJLYDLBCF-UNOMPAQXSA-N
MW493.43 g/mol
LogP5.73
Rot. Bonds1

About (14Z)-14-[(5-bromo-2-hydroxyphenyl)methylidene]-3-thia-1,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),15,17,19-pentaen-11-one

(14Z)-14-[(5-bromo-2-hydroxyphenyl)methylidene]-3-thia-1,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),15,17,19-pentaen-11-one (PubChem CID 45155574) has the molecular formula C25H21BrN2O2S and a molecular weight of 493.43 g/mol. Its IUPAC name is (14Z)-14-[(5-bromo-2-hydroxyphenyl)methylidene]-3-thia-1,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),15,17,19-pentaen-11-one.

Molecular Properties

Compound Name(14Z)-14-[(5-bromo-2-hydroxyphenyl)methylidene]-3-thia-1,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),15,17,19-pentaen-11-one
PubChem CID45155574
Molecular FormulaC25H21BrN2O2S
Molecular Weight493.43 g/mol
Exact Mass492.05
IUPAC Name(14Z)-14-[(5-bromo-2-hydroxyphenyl)methylidene]-3-thia-1,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),15,17,19-pentaen-11-one
SMILESO=C1NC2/C(=C\c3cc(Br)ccc3O)c3ccccc3CN2c2sc3c(c21)CCCC3
InChIInChI=1S/C25H21BrN2O2S/c26-16-9-10-20(29)15(11-16)12-19-17-6-2-1-5-14(17)13-28-23(19)27-24(30)22-18-7-3-4-8-21(18)31-25(22)28/h1-2,5-6,9-12,23,29H,3-4,7-8,13H2,(H,27,30)/b19-12-
InChIKeyDDNUSOJLYDLBCF-UNOMPAQXSA-N
XLogP5.73
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.43
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (14Z)-14-[(5-bromo-2-hydroxyphenyl)methylidene]-3-thia-1,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),15,17,19-pentaen-11-one?
The IUPAC name of (14Z)-14-[(5-bromo-2-hydroxyphenyl)methylidene]-3-thia-1,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),15,17,19-pentaen-11-one (CID 45155574) is (14Z)-14-[(5-bromo-2-hydroxyphenyl)methylidene]-3-thia-1,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),15,17,19-pentaen-11-one.
What is the SMILES notation for (14Z)-14-[(5-bromo-2-hydroxyphenyl)methylidene]-3-thia-1,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),15,17,19-pentaen-11-one?
The canonical SMILES for (14Z)-14-[(5-bromo-2-hydroxyphenyl)methylidene]-3-thia-1,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),15,17,19-pentaen-11-one is O=C1NC2/C(=C\c3cc(Br)ccc3O)c3ccccc3CN2c2sc3c(c21)CCCC3.
What is the InChIKey of (14Z)-14-[(5-bromo-2-hydroxyphenyl)methylidene]-3-thia-1,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),15,17,19-pentaen-11-one?
The InChIKey is DDNUSOJLYDLBCF-UNOMPAQXSA-N. The full InChI is InChI=1S/C25H21BrN2O2S/c26-16-9-10-20(29)15(11-16)12-19-17-6-2-1-5-14(17)13-28-23(19)27-24(30)22-18-7-3-4-8-21(18)31-25(22)28/h1-2,5-6,9-12,23,29H,3-4,7-8,13H2,(H,27,30)/b19-12-.
What are the key properties of (14Z)-14-[(5-bromo-2-hydroxyphenyl)methylidene]-3-thia-1,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),15,17,19-pentaen-11-one?
(14Z)-14-[(5-bromo-2-hydroxyphenyl)methylidene]-3-thia-1,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),15,17,19-pentaen-11-one has a molecular weight of 493.43 g/mol, XLogP of 5.73, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (14Z)-14-[(5-bromo-2-hydroxyphenyl)methylidene]-3-thia-1,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),15,17,19-pentaen-11-one is sourced from PubChem (CID 45155574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).