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

C26H22N2O2S — CID 135681235

IUPAC(14Z)-14-[hydroxy-(2-methylphenyl)methylidene]-3-thia-1,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),12,15,17,19-hexaen-11-one
SMILESCc1ccccc1/C(O)=C1\c2ccccc2Cn2c1nc(=O)c1c3c(sc12)CCCC3
InChIInChI=1S/C26H22N2O2S/c1-15-8-2-4-10-17(15)23(29)21-18-11-5-3-9-16(18)14-28-24(21)27-25(30)22-19-12-6-7-13-20(19)31-26(22)28/h2-5,8-11,29H,6-7,12-14H2,1H3/b23-21-
InChIKeyVCZSJMKWIDAIME-LNVKXUELSA-N
MW426.54 g/mol
LogP5.48
Rot. Bonds1

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

(14Z)-14-[hydroxy-(2-methylphenyl)methylidene]-3-thia-1,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),12,15,17,19-hexaen-11-one (PubChem CID 135681235) has the molecular formula C26H22N2O2S and a molecular weight of 426.54 g/mol. Its IUPAC name is (14Z)-14-[hydroxy-(2-methylphenyl)methylidene]-3-thia-1,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),12,15,17,19-hexaen-11-one.

Molecular Properties

Compound Name(14Z)-14-[hydroxy-(2-methylphenyl)methylidene]-3-thia-1,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),12,15,17,19-hexaen-11-one
PubChem CID135681235
Molecular FormulaC26H22N2O2S
Molecular Weight426.54 g/mol
Exact Mass426.14
IUPAC Name(14Z)-14-[hydroxy-(2-methylphenyl)methylidene]-3-thia-1,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),12,15,17,19-hexaen-11-one
SMILESCc1ccccc1/C(O)=C1\c2ccccc2Cn2c1nc(=O)c1c3c(sc12)CCCC3
InChIInChI=1S/C26H22N2O2S/c1-15-8-2-4-10-17(15)23(29)21-18-11-5-3-9-16(18)14-28-24(21)27-25(30)22-19-12-6-7-13-20(19)31-26(22)28/h2-5,8-11,29H,6-7,12-14H2,1H3/b23-21-
InChIKeyVCZSJMKWIDAIME-LNVKXUELSA-N
XLogP5.48
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.54
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(13E)-13-[(4-bromophenyl)-hydroxymethylidene]-3-thia-1,11-diazapentacyclo[10.8.0.02,9.04,8.014,19]icosa-2(9),4(8),11,14,16,18-hexaen-10-one
CID 135909633
14-[(4-chlorophenyl)methylidene]-3-thia-1,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),12,15,17,19-hexaen-11-one
CID 5076971
4-hydroxy-5-phenyl-16-thia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),4,6,10(15)-tetraen-8-one
CID 2323351
(14E)-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),12,15,17,19-hexaen-11-one
CID 135576465
(6R)-6-tert-butyl-3-thia-1,12-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-2(10),4(9),12,14,16,18-hexaene-11,20-dione
CID 51851817
3-(phenylsulfanylmethyl)-5,16-dithia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),6,10(15)-trien-8-one
CID 43845278
5-methyl-8-phenyl-17-thia-2,4,6,8-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),4,6,11(16)-tetraene-3,9-dione
CID 171987417
1-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 679510
1-(3-oxobutan-2-yl)-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-one
CID 155554902
3-methyl-7-phenyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 658598
2-(2-methylphenyl)-3-[(4-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2306134
(4E)-4-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-5,16-dithia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),6,10(15)-triene-3,8-dione
CID 5452354

Frequently Asked Questions

What is the IUPAC name of (14Z)-14-[hydroxy-(2-methylphenyl)methylidene]-3-thia-1,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),12,15,17,19-hexaen-11-one?
The IUPAC name of (14Z)-14-[hydroxy-(2-methylphenyl)methylidene]-3-thia-1,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),12,15,17,19-hexaen-11-one (CID 135681235) is (14Z)-14-[hydroxy-(2-methylphenyl)methylidene]-3-thia-1,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),12,15,17,19-hexaen-11-one.
What is the SMILES notation for (14Z)-14-[hydroxy-(2-methylphenyl)methylidene]-3-thia-1,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),12,15,17,19-hexaen-11-one?
The canonical SMILES for (14Z)-14-[hydroxy-(2-methylphenyl)methylidene]-3-thia-1,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),12,15,17,19-hexaen-11-one is Cc1ccccc1/C(O)=C1\c2ccccc2Cn2c1nc(=O)c1c3c(sc12)CCCC3.
What is the InChIKey of (14Z)-14-[hydroxy-(2-methylphenyl)methylidene]-3-thia-1,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),12,15,17,19-hexaen-11-one?
The InChIKey is VCZSJMKWIDAIME-LNVKXUELSA-N. The full InChI is InChI=1S/C26H22N2O2S/c1-15-8-2-4-10-17(15)23(29)21-18-11-5-3-9-16(18)14-28-24(21)27-25(30)22-19-12-6-7-13-20(19)31-26(22)28/h2-5,8-11,29H,6-7,12-14H2,1H3/b23-21-.
What are the key properties of (14Z)-14-[hydroxy-(2-methylphenyl)methylidene]-3-thia-1,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),12,15,17,19-hexaen-11-one?
(14Z)-14-[hydroxy-(2-methylphenyl)methylidene]-3-thia-1,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),12,15,17,19-hexaen-11-one has a molecular weight of 426.54 g/mol, XLogP of 5.48, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (14Z)-14-[hydroxy-(2-methylphenyl)methylidene]-3-thia-1,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),12,15,17,19-hexaen-11-one is sourced from PubChem (CID 135681235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).