[4-[(3E,5Z,6E)-5-ethylidene-8-hydroxy-4-methylocta-1,3,6-trien-3-yl]-2-[2-(2-methylanilino)prop-2-enimidoyl]anilino] thiohypofluorite

C27H30FN3OS — CID 142077100

IUPAC[4-[(3E,5Z,6E)-5-ethylidene-8-hydroxy-4-methylocta-1,3,6-trien-3-yl]-2-[2-(2-methylanilino)prop-2-enimidoyl]anilino] thiohypofluorite
SMILES[H]/N=C(\C(=C)Nc1ccccc1C)c1cc(/C(C=C)=C(C)/C(=C\C)/C=C/CO)ccc1NSF
InChIInChI=1S/C27H30FN3OS/c1-6-21(12-10-16-32)19(4)23(7-2)22-14-15-26(31-33-28)24(17-22)27(29)20(5)30-25-13-9-8-11-18(25)3/h6-15,17,29-32H,2,5,16H2,1,3-4H3/b12-10+,21-6-,23-19+,29-27+
InChIKeyPZSJKWIYWNIGRN-OCOFOGTJSA-N
MW463.62 g/mol
LogP7.39
Rot. Bonds11

About [4-[(3E,5Z,6E)-5-ethylidene-8-hydroxy-4-methylocta-1,3,6-trien-3-yl]-2-[2-(2-methylanilino)prop-2-enimidoyl]anilino] thiohypofluorite

[4-[(3E,5Z,6E)-5-ethylidene-8-hydroxy-4-methylocta-1,3,6-trien-3-yl]-2-[2-(2-methylanilino)prop-2-enimidoyl]anilino] thiohypofluorite (PubChem CID 142077100) has the molecular formula C27H30FN3OS and a molecular weight of 463.62 g/mol. Its IUPAC name is [4-[(3E,5Z,6E)-5-ethylidene-8-hydroxy-4-methylocta-1,3,6-trien-3-yl]-2-[2-(2-methylanilino)prop-2-enimidoyl]anilino] thiohypofluorite.

Molecular Properties

Compound Name[4-[(3E,5Z,6E)-5-ethylidene-8-hydroxy-4-methylocta-1,3,6-trien-3-yl]-2-[2-(2-methylanilino)prop-2-enimidoyl]anilino] thiohypofluorite
PubChem CID142077100
Molecular FormulaC27H30FN3OS
Molecular Weight463.62 g/mol
Exact Mass463.21
IUPAC Name[4-[(3E,5Z,6E)-5-ethylidene-8-hydroxy-4-methylocta-1,3,6-trien-3-yl]-2-[2-(2-methylanilino)prop-2-enimidoyl]anilino] thiohypofluorite
SMILES[H]/N=C(\C(=C)Nc1ccccc1C)c1cc(/C(C=C)=C(C)/C(=C\C)/C=C/CO)ccc1NSF
InChIInChI=1S/C27H30FN3OS/c1-6-21(12-10-16-32)19(4)23(7-2)22-14-15-26(31-33-28)24(17-22)27(29)20(5)30-25-13-9-8-11-18(25)3/h6-15,17,29-32H,2,5,16H2,1,3-4H3/b12-10+,21-6-,23-19+,29-27+
InChIKeyPZSJKWIYWNIGRN-OCOFOGTJSA-N
XLogP7.39
TPSA68.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.62
LogP ≤ 57.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(3E,5Z,6E)-5-ethylidene-8-hydroxy-4-methylocta-1,3,6-trien-3-yl]-2-[2-(2-methylanilino)prop-2-enimidoyl]anilino] thiohypofluorite?
The IUPAC name of [4-[(3E,5Z,6E)-5-ethylidene-8-hydroxy-4-methylocta-1,3,6-trien-3-yl]-2-[2-(2-methylanilino)prop-2-enimidoyl]anilino] thiohypofluorite (CID 142077100) is [4-[(3E,5Z,6E)-5-ethylidene-8-hydroxy-4-methylocta-1,3,6-trien-3-yl]-2-[2-(2-methylanilino)prop-2-enimidoyl]anilino] thiohypofluorite.
What is the SMILES notation for [4-[(3E,5Z,6E)-5-ethylidene-8-hydroxy-4-methylocta-1,3,6-trien-3-yl]-2-[2-(2-methylanilino)prop-2-enimidoyl]anilino] thiohypofluorite?
The canonical SMILES for [4-[(3E,5Z,6E)-5-ethylidene-8-hydroxy-4-methylocta-1,3,6-trien-3-yl]-2-[2-(2-methylanilino)prop-2-enimidoyl]anilino] thiohypofluorite is [H]/N=C(\C(=C)Nc1ccccc1C)c1cc(/C(C=C)=C(C)/C(=C\C)/C=C/CO)ccc1NSF.
What is the InChIKey of [4-[(3E,5Z,6E)-5-ethylidene-8-hydroxy-4-methylocta-1,3,6-trien-3-yl]-2-[2-(2-methylanilino)prop-2-enimidoyl]anilino] thiohypofluorite?
The InChIKey is PZSJKWIYWNIGRN-OCOFOGTJSA-N. The full InChI is InChI=1S/C27H30FN3OS/c1-6-21(12-10-16-32)19(4)23(7-2)22-14-15-26(31-33-28)24(17-22)27(29)20(5)30-25-13-9-8-11-18(25)3/h6-15,17,29-32H,2,5,16H2,1,3-4H3/b12-10+,21-6-,23-19+,29-27+.
What are the key properties of [4-[(3E,5Z,6E)-5-ethylidene-8-hydroxy-4-methylocta-1,3,6-trien-3-yl]-2-[2-(2-methylanilino)prop-2-enimidoyl]anilino] thiohypofluorite?
[4-[(3E,5Z,6E)-5-ethylidene-8-hydroxy-4-methylocta-1,3,6-trien-3-yl]-2-[2-(2-methylanilino)prop-2-enimidoyl]anilino] thiohypofluorite has a molecular weight of 463.62 g/mol, XLogP of 7.39, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3E,5Z,6E)-5-ethylidene-8-hydroxy-4-methylocta-1,3,6-trien-3-yl]-2-[2-(2-methylanilino)prop-2-enimidoyl]anilino] thiohypofluorite is sourced from PubChem (CID 142077100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).