N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide

C21H18FN3O2S — CID 135767888

IUPACN-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide
SMILESC[C@H]1C/C(=N\NC(=O)Cc2nc(-c3ccccc3)cs2)c2c(O)ccc(F)c21
InChIInChI=1S/C21H18FN3O2S/c1-12-9-15(21-17(26)8-7-14(22)20(12)21)24-25-18(27)10-19-23-16(11-28-19)13-5-3-2-4-6-13/h2-8,11-12,26H,9-10H2,1H3,(H,25,27)/b24-15+/t12-/m0/s1
InChIKeyDFFVGAPRGHPDOV-SMRYKFIKSA-N
MW395.46 g/mol
LogP4.22
Rot. Bonds4

About N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide

N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide (PubChem CID 135767888) has the molecular formula C21H18FN3O2S and a molecular weight of 395.46 g/mol. Its IUPAC name is N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide
PubChem CID135767888
Molecular FormulaC21H18FN3O2S
Molecular Weight395.46 g/mol
Exact Mass395.11
IUPAC NameN-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide
SMILESC[C@H]1C/C(=N\NC(=O)Cc2nc(-c3ccccc3)cs2)c2c(O)ccc(F)c21
InChIInChI=1S/C21H18FN3O2S/c1-12-9-15(21-17(26)8-7-14(22)20(12)21)24-25-18(27)10-19-23-16(11-28-19)13-5-3-2-4-6-13/h2-8,11-12,26H,9-10H2,1H3,(H,25,27)/b24-15+/t12-/m0/s1
InChIKeyDFFVGAPRGHPDOV-SMRYKFIKSA-N
XLogP4.22
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-1-(2-hydroxy-5-methylphenyl)propylideneamino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 135767867
N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 8881280
2-(4-phenyl-1,3-thiazol-2-yl)-N-[(Z)-1-pyridin-2-ylethylideneamino]acetamide
CID 8881051
N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 135767838
N-[(Z)-hexan-2-ylideneamino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 8881024
N-[(Z)-(2-bromophenyl)methylideneamino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 8881360
N-[(Z)-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 8881712
N-[(Z)-(3,5-dimethoxyphenyl)methylideneamino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 8881635
N-(2-methylphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]acetamide
CID 8963676
N-benzyl-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 9232879
N-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 8881374
4-methoxy-1-(4-phenyl-1,3-thiazol-2-yl)pentan-2-one
CID 113391216

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide (CID 135767888) is N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide is C[C@H]1C/C(=N\NC(=O)Cc2nc(-c3ccccc3)cs2)c2c(O)ccc(F)c21.
What is the InChIKey of N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is DFFVGAPRGHPDOV-SMRYKFIKSA-N. The full InChI is InChI=1S/C21H18FN3O2S/c1-12-9-15(21-17(26)8-7-14(22)20(12)21)24-25-18(27)10-19-23-16(11-28-19)13-5-3-2-4-6-13/h2-8,11-12,26H,9-10H2,1H3,(H,25,27)/b24-15+/t12-/m0/s1.
What are the key properties of N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide?
N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 395.46 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 135767888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).