(Z)-N-[(Z)-but-2-en-2-yl]-N'-[2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-4-pent-4-enoyl-1,3-thiazol-5-yl]-5-hydroxy-4,5-dimethylhex-2-enimidamide

C29H37F2N3O3S — CID 91063086

IUPAC(Z)-N-[(Z)-but-2-en-2-yl]-N'-[2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-4-pent-4-enoyl-1,3-thiazol-5-yl]-5-hydroxy-4,5-dimethylhex-2-enimidamide
SMILESC=CCCC(=O)c1nc(-c2c(F)cc(C(C)(C)O)cc2F)sc1N=C(/C=C\C(C)C(C)(C)O)N/C(C)=C\C
InChIInChI=1S/C29H37F2N3O3S/c1-9-11-12-22(35)25-27(33-23(32-18(4)10-2)14-13-17(3)28(5,6)36)38-26(34-25)24-20(30)15-19(16-21(24)31)29(7,8)37/h9-10,13-17,36-37H,1,11-12H2,2-8H3,(H,32,33)/b14-13-,18-10-
InChIKeyZKSIDCSDJBJOIY-UJVHOKSQSA-N
MW545.70 g/mol
LogP6.97
Rot. Bonds11

About (Z)-N-[(Z)-but-2-en-2-yl]-N'-[2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-4-pent-4-enoyl-1,3-thiazol-5-yl]-5-hydroxy-4,5-dimethylhex-2-enimidamide

(Z)-N-[(Z)-but-2-en-2-yl]-N'-[2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-4-pent-4-enoyl-1,3-thiazol-5-yl]-5-hydroxy-4,5-dimethylhex-2-enimidamide (PubChem CID 91063086) has the molecular formula C29H37F2N3O3S and a molecular weight of 545.70 g/mol. Its IUPAC name is (Z)-N-[(Z)-but-2-en-2-yl]-N'-[2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-4-pent-4-enoyl-1,3-thiazol-5-yl]-5-hydroxy-4,5-dimethylhex-2-enimidamide.

Molecular Properties

Compound Name(Z)-N-[(Z)-but-2-en-2-yl]-N'-[2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-4-pent-4-enoyl-1,3-thiazol-5-yl]-5-hydroxy-4,5-dimethylhex-2-enimidamide
PubChem CID91063086
Molecular FormulaC29H37F2N3O3S
Molecular Weight545.70 g/mol
Exact Mass545.25
IUPAC Name(Z)-N-[(Z)-but-2-en-2-yl]-N'-[2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-4-pent-4-enoyl-1,3-thiazol-5-yl]-5-hydroxy-4,5-dimethylhex-2-enimidamide
SMILESC=CCCC(=O)c1nc(-c2c(F)cc(C(C)(C)O)cc2F)sc1N=C(/C=C\C(C)C(C)(C)O)N/C(C)=C\C
InChIInChI=1S/C29H37F2N3O3S/c1-9-11-12-22(35)25-27(33-23(32-18(4)10-2)14-13-17(3)28(5,6)36)38-26(34-25)24-20(30)15-19(16-21(24)31)29(7,8)37/h9-10,13-17,36-37H,1,11-12H2,2-8H3,(H,32,33)/b14-13-,18-10-
InChIKeyZKSIDCSDJBJOIY-UJVHOKSQSA-N
XLogP6.97
TPSA94.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.70
LogP ≤ 56.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (Z)-N-[(Z)-but-2-en-2-yl]-N'-[2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-4-pent-4-enoyl-1,3-thiazol-5-yl]-5-hydroxy-4,5-dimethylhex-2-enimidamide with MolForge

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Related Compounds

5-Amino-2-[2-fluoro-4-(1-hydroxy-1-methylethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 58335257
5-Amino-2-[2,6-difluoro-4-(1-hydroxy-1-methylethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 58335271
5-[[(1E,3E)-1-amino-4-(2-hydroxypropan-2-yl)-5-methylhexa-1,3,5-trienyl]amino]-2-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carboxamide
CID 89407868
2-[5-Amino-2-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1,3-thiazol-4-yl]acetamide
CID 91404954
5-Amino-2-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carbaldehyde
CID 143930488
5-Amino-2-[4-(1-hydroxy-1-methylethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 58335264
(Z)-N'-[4-acetyl-2-[4-(2-hydroxypropan-2-yl)phenyl]-1,3-thiazol-5-yl]-7-hydroxy-5-methyl-6-morpholin-4-ylhept-2-enimidamide
CID 91198286
5-Amino-2-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carbaldehyde;methanamine
CID 143930487

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(Z)-but-2-en-2-yl]-N'-[2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-4-pent-4-enoyl-1,3-thiazol-5-yl]-5-hydroxy-4,5-dimethylhex-2-enimidamide?
The IUPAC name of (Z)-N-[(Z)-but-2-en-2-yl]-N'-[2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-4-pent-4-enoyl-1,3-thiazol-5-yl]-5-hydroxy-4,5-dimethylhex-2-enimidamide (CID 91063086) is (Z)-N-[(Z)-but-2-en-2-yl]-N'-[2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-4-pent-4-enoyl-1,3-thiazol-5-yl]-5-hydroxy-4,5-dimethylhex-2-enimidamide.
What is the SMILES notation for (Z)-N-[(Z)-but-2-en-2-yl]-N'-[2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-4-pent-4-enoyl-1,3-thiazol-5-yl]-5-hydroxy-4,5-dimethylhex-2-enimidamide?
The canonical SMILES for (Z)-N-[(Z)-but-2-en-2-yl]-N'-[2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-4-pent-4-enoyl-1,3-thiazol-5-yl]-5-hydroxy-4,5-dimethylhex-2-enimidamide is C=CCCC(=O)c1nc(-c2c(F)cc(C(C)(C)O)cc2F)sc1N=C(/C=C\C(C)C(C)(C)O)N/C(C)=C\C.
What is the InChIKey of (Z)-N-[(Z)-but-2-en-2-yl]-N'-[2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-4-pent-4-enoyl-1,3-thiazol-5-yl]-5-hydroxy-4,5-dimethylhex-2-enimidamide?
The InChIKey is ZKSIDCSDJBJOIY-UJVHOKSQSA-N. The full InChI is InChI=1S/C29H37F2N3O3S/c1-9-11-12-22(35)25-27(33-23(32-18(4)10-2)14-13-17(3)28(5,6)36)38-26(34-25)24-20(30)15-19(16-21(24)31)29(7,8)37/h9-10,13-17,36-37H,1,11-12H2,2-8H3,(H,32,33)/b14-13-,18-10-.
What are the key properties of (Z)-N-[(Z)-but-2-en-2-yl]-N'-[2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-4-pent-4-enoyl-1,3-thiazol-5-yl]-5-hydroxy-4,5-dimethylhex-2-enimidamide?
(Z)-N-[(Z)-but-2-en-2-yl]-N'-[2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-4-pent-4-enoyl-1,3-thiazol-5-yl]-5-hydroxy-4,5-dimethylhex-2-enimidamide has a molecular weight of 545.70 g/mol, XLogP of 6.97, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(Z)-but-2-en-2-yl]-N'-[2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-4-pent-4-enoyl-1,3-thiazol-5-yl]-5-hydroxy-4,5-dimethylhex-2-enimidamide is sourced from PubChem (CID 91063086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).