(2E,4Z)-5-amino-3-chloro-N'-[2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,3-dioxoisoindol-5-yl]-2-formylpenta-2,4-dienimidamide

C20H22ClN5O5S — CID 89149226

IUPAC(2E,4Z)-5-amino-3-chloro-N'-[2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,3-dioxoisoindol-5-yl]-2-formylpenta-2,4-dienimidamide
SMILESN/C=C\C(Cl)=C(C=O)\C(N)=N\c1ccc2c(c1)C(=O)N(CCN1CCS(=O)(=O)CC1)C2=O
InChIInChI=1S/C20H22ClN5O5S/c21-17(3-4-22)16(12-27)18(23)24-13-1-2-14-15(11-13)20(29)26(19(14)28)6-5-25-7-9-32(30,31)10-8-25/h1-4,11-12H,5-10,22H2,(H2,23,24)/b4-3-,17-16-
InChIKeyIWEOGTAUISWWSB-TYWMEUQYSA-N
MW479.95 g/mol
LogP0.17
Rot. Bonds7

About (2E,4Z)-5-amino-3-chloro-N'-[2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,3-dioxoisoindol-5-yl]-2-formylpenta-2,4-dienimidamide

(2E,4Z)-5-amino-3-chloro-N'-[2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,3-dioxoisoindol-5-yl]-2-formylpenta-2,4-dienimidamide (PubChem CID 89149226) has the molecular formula C20H22ClN5O5S and a molecular weight of 479.95 g/mol. Its IUPAC name is (2E,4Z)-5-amino-3-chloro-N'-[2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,3-dioxoisoindol-5-yl]-2-formylpenta-2,4-dienimidamide.

Molecular Properties

Compound Name(2E,4Z)-5-amino-3-chloro-N'-[2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,3-dioxoisoindol-5-yl]-2-formylpenta-2,4-dienimidamide
PubChem CID89149226
Molecular FormulaC20H22ClN5O5S
Molecular Weight479.95 g/mol
Exact Mass479.10
IUPAC Name(2E,4Z)-5-amino-3-chloro-N'-[2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,3-dioxoisoindol-5-yl]-2-formylpenta-2,4-dienimidamide
SMILESN/C=C\C(Cl)=C(C=O)\C(N)=N\c1ccc2c(c1)C(=O)N(CCN1CCS(=O)(=O)CC1)C2=O
InChIInChI=1S/C20H22ClN5O5S/c21-17(3-4-22)16(12-27)18(23)24-13-1-2-14-15(11-13)20(29)26(19(14)28)6-5-25-7-9-32(30,31)10-8-25/h1-4,11-12H,5-10,22H2,(H2,23,24)/b4-3-,17-16-
InChIKeyIWEOGTAUISWWSB-TYWMEUQYSA-N
XLogP0.17
TPSA156.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.95
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2E,4Z)-5-amino-3-chloro-2-formyl-N'-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1,3-dioxoisoindol-5-yl]penta-2,4-dienimidamide
CID 89149219
(2E,4Z)-5-amino-3-chloro-2-formyl-N'-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]-1,3-dioxoisoindol-5-yl]penta-2,4-dienimidamide
CID 89149225
(2E,4Z)-5-amino-3-chloro-N'-[2-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-1,3-dioxoisoindol-5-yl]-2-formylpenta-2,4-dienimidamide
CID 118297482
4-chloro-N'-[2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,3-dioxoisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
CID 136620503
4-chloro-N'-[1,3-dioxo-2-(2-pyrrolidin-1-ylethyl)isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
CID 136620526
N'-[2-(2-aminoethyl)-1,3-dioxoisoindol-5-yl]-4-chloro-2-oxo-1H-pyridine-3-carboximidamide
CID 143627939
2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-[2-[methyl(2-methylsulfonylethyl)amino]ethyl]-3H-pyrrolo[3,4-f]indole-5,7-dione
CID 160163434

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-5-amino-3-chloro-N'-[2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,3-dioxoisoindol-5-yl]-2-formylpenta-2,4-dienimidamide?
The IUPAC name of (2E,4Z)-5-amino-3-chloro-N'-[2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,3-dioxoisoindol-5-yl]-2-formylpenta-2,4-dienimidamide (CID 89149226) is (2E,4Z)-5-amino-3-chloro-N'-[2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,3-dioxoisoindol-5-yl]-2-formylpenta-2,4-dienimidamide.
What is the SMILES notation for (2E,4Z)-5-amino-3-chloro-N'-[2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,3-dioxoisoindol-5-yl]-2-formylpenta-2,4-dienimidamide?
The canonical SMILES for (2E,4Z)-5-amino-3-chloro-N'-[2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,3-dioxoisoindol-5-yl]-2-formylpenta-2,4-dienimidamide is N/C=C\C(Cl)=C(C=O)\C(N)=N\c1ccc2c(c1)C(=O)N(CCN1CCS(=O)(=O)CC1)C2=O.
What is the InChIKey of (2E,4Z)-5-amino-3-chloro-N'-[2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,3-dioxoisoindol-5-yl]-2-formylpenta-2,4-dienimidamide?
The InChIKey is IWEOGTAUISWWSB-TYWMEUQYSA-N. The full InChI is InChI=1S/C20H22ClN5O5S/c21-17(3-4-22)16(12-27)18(23)24-13-1-2-14-15(11-13)20(29)26(19(14)28)6-5-25-7-9-32(30,31)10-8-25/h1-4,11-12H,5-10,22H2,(H2,23,24)/b4-3-,17-16-.
What are the key properties of (2E,4Z)-5-amino-3-chloro-N'-[2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,3-dioxoisoindol-5-yl]-2-formylpenta-2,4-dienimidamide?
(2E,4Z)-5-amino-3-chloro-N'-[2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,3-dioxoisoindol-5-yl]-2-formylpenta-2,4-dienimidamide has a molecular weight of 479.95 g/mol, XLogP of 0.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-5-amino-3-chloro-N'-[2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,3-dioxoisoindol-5-yl]-2-formylpenta-2,4-dienimidamide is sourced from PubChem (CID 89149226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).