(2R,3Z)-2-(5-bromo-3-oxo-1H-isoindol-2-yl)-5-fluoro-3-(1-methoxyethenyl)-N-(1,3-thiazol-2-yl)hexa-3,5-dienamide

C20H17BrFN3O3S — CID 163587968

IUPAC(2R,3Z)-2-(5-bromo-3-oxo-1H-isoindol-2-yl)-5-fluoro-3-(1-methoxyethenyl)-N-(1,3-thiazol-2-yl)hexa-3,5-dienamide
SMILESC=C(F)/C=C(\C(=C)OC)[C@H](C(=O)Nc1nccs1)N1Cc2ccc(Br)cc2C1=O
InChIInChI=1S/C20H17BrFN3O3S/c1-11(22)8-15(12(2)28-3)17(18(26)24-20-23-6-7-29-20)25-10-13-4-5-14(21)9-16(13)19(25)27/h4-9,17H,1-2,10H2,3H3,(H,23,24,26)/b15-8+/t17-/m1/s1
InChIKeyGNCGDIBWYFFIOO-YBYKNVHQSA-N
MW478.34 g/mol
LogP4.44
Rot. Bonds7

About (2R,3Z)-2-(5-bromo-3-oxo-1H-isoindol-2-yl)-5-fluoro-3-(1-methoxyethenyl)-N-(1,3-thiazol-2-yl)hexa-3,5-dienamide

(2R,3Z)-2-(5-bromo-3-oxo-1H-isoindol-2-yl)-5-fluoro-3-(1-methoxyethenyl)-N-(1,3-thiazol-2-yl)hexa-3,5-dienamide (PubChem CID 163587968) has the molecular formula C20H17BrFN3O3S and a molecular weight of 478.34 g/mol. Its IUPAC name is (2R,3Z)-2-(5-bromo-3-oxo-1H-isoindol-2-yl)-5-fluoro-3-(1-methoxyethenyl)-N-(1,3-thiazol-2-yl)hexa-3,5-dienamide.

Molecular Properties

Compound Name(2R,3Z)-2-(5-bromo-3-oxo-1H-isoindol-2-yl)-5-fluoro-3-(1-methoxyethenyl)-N-(1,3-thiazol-2-yl)hexa-3,5-dienamide
PubChem CID163587968
Molecular FormulaC20H17BrFN3O3S
Molecular Weight478.34 g/mol
Exact Mass477.02
IUPAC Name(2R,3Z)-2-(5-bromo-3-oxo-1H-isoindol-2-yl)-5-fluoro-3-(1-methoxyethenyl)-N-(1,3-thiazol-2-yl)hexa-3,5-dienamide
SMILESC=C(F)/C=C(\C(=C)OC)[C@H](C(=O)Nc1nccs1)N1Cc2ccc(Br)cc2C1=O
InChIInChI=1S/C20H17BrFN3O3S/c1-11(22)8-15(12(2)28-3)17(18(26)24-20-23-6-7-29-20)25-10-13-4-5-14(21)9-16(13)19(25)27/h4-9,17H,1-2,10H2,3H3,(H,23,24,26)/b15-8+/t17-/m1/s1
InChIKeyGNCGDIBWYFFIOO-YBYKNVHQSA-N
XLogP4.44
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.34
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(5-bromo-3-oxo-1H-isoindol-2-yl)-2-(2-methoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
CID 137353024
2-amino-2-(2-methoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide;2-(5-bromo-3-oxo-1H-isoindol-2-yl)-2-(2-methoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide;hydrochloride
CID 159272521
(2R)-2-(3-oxo-1H-isoindol-2-yl)-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 51607467
4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]benzoic acid
CID 135351539
2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-(5-ethyl-3-oxo-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 170185332
(2R)-2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 153200787
4-[2-[1-[5-fluoro-2-(methoxymethoxy)phenyl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoic acid
CID 139511922
(2R)-2-[5-[4-[hydroxy(morpholin-4-yl)methyl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 139417013
2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(3-methoxy-2-pyridinyl)-N-(1,3-thiazol-2-yl)acetamide
CID 137352902
(2R)-2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(2,5-difluorophenyl)-N-(1,3-thiazol-2-yl)acetamide
CID 175748518
3-cycloheptyl-2-(3-oxo-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 10271316
(2R)-2-[3-oxo-5-(2-pyridin-3-ylethynyl)-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 175748502

Frequently Asked Questions

What is the IUPAC name of (2R,3Z)-2-(5-bromo-3-oxo-1H-isoindol-2-yl)-5-fluoro-3-(1-methoxyethenyl)-N-(1,3-thiazol-2-yl)hexa-3,5-dienamide?
The IUPAC name of (2R,3Z)-2-(5-bromo-3-oxo-1H-isoindol-2-yl)-5-fluoro-3-(1-methoxyethenyl)-N-(1,3-thiazol-2-yl)hexa-3,5-dienamide (CID 163587968) is (2R,3Z)-2-(5-bromo-3-oxo-1H-isoindol-2-yl)-5-fluoro-3-(1-methoxyethenyl)-N-(1,3-thiazol-2-yl)hexa-3,5-dienamide.
What is the SMILES notation for (2R,3Z)-2-(5-bromo-3-oxo-1H-isoindol-2-yl)-5-fluoro-3-(1-methoxyethenyl)-N-(1,3-thiazol-2-yl)hexa-3,5-dienamide?
The canonical SMILES for (2R,3Z)-2-(5-bromo-3-oxo-1H-isoindol-2-yl)-5-fluoro-3-(1-methoxyethenyl)-N-(1,3-thiazol-2-yl)hexa-3,5-dienamide is C=C(F)/C=C(\C(=C)OC)[C@H](C(=O)Nc1nccs1)N1Cc2ccc(Br)cc2C1=O.
What is the InChIKey of (2R,3Z)-2-(5-bromo-3-oxo-1H-isoindol-2-yl)-5-fluoro-3-(1-methoxyethenyl)-N-(1,3-thiazol-2-yl)hexa-3,5-dienamide?
The InChIKey is GNCGDIBWYFFIOO-YBYKNVHQSA-N. The full InChI is InChI=1S/C20H17BrFN3O3S/c1-11(22)8-15(12(2)28-3)17(18(26)24-20-23-6-7-29-20)25-10-13-4-5-14(21)9-16(13)19(25)27/h4-9,17H,1-2,10H2,3H3,(H,23,24,26)/b15-8+/t17-/m1/s1.
What are the key properties of (2R,3Z)-2-(5-bromo-3-oxo-1H-isoindol-2-yl)-5-fluoro-3-(1-methoxyethenyl)-N-(1,3-thiazol-2-yl)hexa-3,5-dienamide?
(2R,3Z)-2-(5-bromo-3-oxo-1H-isoindol-2-yl)-5-fluoro-3-(1-methoxyethenyl)-N-(1,3-thiazol-2-yl)hexa-3,5-dienamide has a molecular weight of 478.34 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3Z)-2-(5-bromo-3-oxo-1H-isoindol-2-yl)-5-fluoro-3-(1-methoxyethenyl)-N-(1,3-thiazol-2-yl)hexa-3,5-dienamide is sourced from PubChem (CID 163587968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).