3-[3-[(3Z,4Z)-6-amino-5-(aminomethyl)-3-(aminomethylidene)hepta-1,4-dienyl]-2,4-difluoroanilino]sulfanyl-2,5-dichlorobenzaldehyde

C22H22Cl2F2N4OS — CID 138718323

IUPAC3-[3-[(3Z,4Z)-6-amino-5-(aminomethyl)-3-(aminomethylidene)hepta-1,4-dienyl]-2,4-difluoroanilino]sulfanyl-2,5-dichlorobenzaldehyde
SMILESCC(N)/C(=C\C(C=Cc1c(F)ccc(NSc2cc(Cl)cc(C=O)c2Cl)c1F)=C/N)CN
InChIInChI=1S/C22H22Cl2F2N4OS/c1-12(29)14(10-28)6-13(9-27)2-3-17-18(25)4-5-19(22(17)26)30-32-20-8-16(23)7-15(11-31)21(20)24/h2-9,11-12,30H,10,27-29H2,1H3/b3-2?,13-9-,14-6-
InChIKeyGOUAIFHZOSDOHZ-IRWBAYBDSA-N
MW499.41 g/mol
LogP5.29
Rot. Bonds9

About 3-[3-[(3Z,4Z)-6-amino-5-(aminomethyl)-3-(aminomethylidene)hepta-1,4-dienyl]-2,4-difluoroanilino]sulfanyl-2,5-dichlorobenzaldehyde

3-[3-[(3Z,4Z)-6-amino-5-(aminomethyl)-3-(aminomethylidene)hepta-1,4-dienyl]-2,4-difluoroanilino]sulfanyl-2,5-dichlorobenzaldehyde (PubChem CID 138718323) has the molecular formula C22H22Cl2F2N4OS and a molecular weight of 499.41 g/mol. Its IUPAC name is 3-[3-[(3Z,4Z)-6-amino-5-(aminomethyl)-3-(aminomethylidene)hepta-1,4-dienyl]-2,4-difluoroanilino]sulfanyl-2,5-dichlorobenzaldehyde.

Molecular Properties

Compound Name3-[3-[(3Z,4Z)-6-amino-5-(aminomethyl)-3-(aminomethylidene)hepta-1,4-dienyl]-2,4-difluoroanilino]sulfanyl-2,5-dichlorobenzaldehyde
PubChem CID138718323
Molecular FormulaC22H22Cl2F2N4OS
Molecular Weight499.41 g/mol
Exact Mass498.09
IUPAC Name3-[3-[(3Z,4Z)-6-amino-5-(aminomethyl)-3-(aminomethylidene)hepta-1,4-dienyl]-2,4-difluoroanilino]sulfanyl-2,5-dichlorobenzaldehyde
SMILESCC(N)/C(=C\C(C=Cc1c(F)ccc(NSc2cc(Cl)cc(C=O)c2Cl)c1F)=C/N)CN
InChIInChI=1S/C22H22Cl2F2N4OS/c1-12(29)14(10-28)6-13(9-27)2-3-17-18(25)4-5-19(22(17)26)30-32-20-8-16(23)7-15(11-31)21(20)24/h2-9,11-12,30H,10,27-29H2,1H3/b3-2?,13-9-,14-6-
InChIKeyGOUAIFHZOSDOHZ-IRWBAYBDSA-N
XLogP5.29
TPSA107.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.41
LogP ≤ 55.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 3-[3-[(3Z,4Z)-6-amino-5-(aminomethyl)-3-(aminomethylidene)hepta-1,4-dienyl]-2,4-difluoroanilino]sulfanyl-2,5-dichlorobenzaldehyde?
The IUPAC name of 3-[3-[(3Z,4Z)-6-amino-5-(aminomethyl)-3-(aminomethylidene)hepta-1,4-dienyl]-2,4-difluoroanilino]sulfanyl-2,5-dichlorobenzaldehyde (CID 138718323) is 3-[3-[(3Z,4Z)-6-amino-5-(aminomethyl)-3-(aminomethylidene)hepta-1,4-dienyl]-2,4-difluoroanilino]sulfanyl-2,5-dichlorobenzaldehyde.
What is the SMILES notation for 3-[3-[(3Z,4Z)-6-amino-5-(aminomethyl)-3-(aminomethylidene)hepta-1,4-dienyl]-2,4-difluoroanilino]sulfanyl-2,5-dichlorobenzaldehyde?
The canonical SMILES for 3-[3-[(3Z,4Z)-6-amino-5-(aminomethyl)-3-(aminomethylidene)hepta-1,4-dienyl]-2,4-difluoroanilino]sulfanyl-2,5-dichlorobenzaldehyde is CC(N)/C(=C\C(C=Cc1c(F)ccc(NSc2cc(Cl)cc(C=O)c2Cl)c1F)=C/N)CN.
What is the InChIKey of 3-[3-[(3Z,4Z)-6-amino-5-(aminomethyl)-3-(aminomethylidene)hepta-1,4-dienyl]-2,4-difluoroanilino]sulfanyl-2,5-dichlorobenzaldehyde?
The InChIKey is GOUAIFHZOSDOHZ-IRWBAYBDSA-N. The full InChI is InChI=1S/C22H22Cl2F2N4OS/c1-12(29)14(10-28)6-13(9-27)2-3-17-18(25)4-5-19(22(17)26)30-32-20-8-16(23)7-15(11-31)21(20)24/h2-9,11-12,30H,10,27-29H2,1H3/b3-2?,13-9-,14-6-.
What are the key properties of 3-[3-[(3Z,4Z)-6-amino-5-(aminomethyl)-3-(aminomethylidene)hepta-1,4-dienyl]-2,4-difluoroanilino]sulfanyl-2,5-dichlorobenzaldehyde?
3-[3-[(3Z,4Z)-6-amino-5-(aminomethyl)-3-(aminomethylidene)hepta-1,4-dienyl]-2,4-difluoroanilino]sulfanyl-2,5-dichlorobenzaldehyde has a molecular weight of 499.41 g/mol, XLogP of 5.29, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3Z,4Z)-6-amino-5-(aminomethyl)-3-(aminomethylidene)hepta-1,4-dienyl]-2,4-difluoroanilino]sulfanyl-2,5-dichlorobenzaldehyde is sourced from PubChem (CID 138718323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).