N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide

C19H17FN4O4S — CID 16962942

IUPACN-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide
SMILESCOc1ccc(-c2csc(NC(=O)CCNc3ccccc3[N+](=O)[O-])n2)cc1F
InChIInChI=1S/C19H17FN4O4S/c1-28-17-7-6-12(10-13(17)20)15-11-29-19(22-15)23-18(25)8-9-21-14-4-2-3-5-16(14)24(26)27/h2-7,10-11,21H,8-9H2,1H3,(H,22,23,25)
InChIKeyYZJKKEVCUVINJU-UHFFFAOYSA-N
MW416.43 g/mol
LogP4.31
Rot. Bonds8

About N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide

N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide (PubChem CID 16962942) has the molecular formula C19H17FN4O4S and a molecular weight of 416.43 g/mol. Its IUPAC name is N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide.

Molecular Properties

Compound NameN-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide
PubChem CID16962942
Molecular FormulaC19H17FN4O4S
Molecular Weight416.43 g/mol
Exact Mass416.10
IUPAC NameN-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide
SMILESCOc1ccc(-c2csc(NC(=O)CCNc3ccccc3[N+](=O)[O-])n2)cc1F
InChIInChI=1S/C19H17FN4O4S/c1-28-17-7-6-12(10-13(17)20)15-11-29-19(22-15)23-18(25)8-9-21-14-4-2-3-5-16(14)24(26)27/h2-7,10-11,21H,8-9H2,1H3,(H,22,23,25)
InChIKeyYZJKKEVCUVINJU-UHFFFAOYSA-N
XLogP4.31
TPSA106.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide
CID 16962407
N-[4-[4-[methyl(methylsulfonyl)amino]phenyl]-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide
CID 16962930
3-[(4-bromophenyl)carbamoylamino]-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 55773674
4-chloro-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 7583038
N-(4-fluoro-2-methoxyphenyl)-3-(2-nitroanilino)propanamide
CID 86926664
3-(2,5-dimethoxyphenyl)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 55550029
N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-naphthalen-2-yloxyacetamide
CID 7583100
N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 55414517
N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 46668396
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-(2-methoxyphenyl)propanamide
CID 2091152
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(2-nitrophenoxy)butanamide
CID 84560881
2-(4-chlorophenoxy)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 54858677

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide?
The IUPAC name of N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide (CID 16962942) is N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide.
What is the SMILES notation for N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide?
The canonical SMILES for N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide is COc1ccc(-c2csc(NC(=O)CCNc3ccccc3[N+](=O)[O-])n2)cc1F.
What is the InChIKey of N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide?
The InChIKey is YZJKKEVCUVINJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O4S/c1-28-17-7-6-12(10-13(17)20)15-11-29-19(22-15)23-18(25)8-9-21-14-4-2-3-5-16(14)24(26)27/h2-7,10-11,21H,8-9H2,1H3,(H,22,23,25).
What are the key properties of N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide?
N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide has a molecular weight of 416.43 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide is sourced from PubChem (CID 16962942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).