N-[4-(4-fluorophenyl)-5-propyl-1,3-thiazol-2-yl]-4-nitrobenzamide

C19H16FN3O3S — CID 1136032

IUPACN-[4-(4-fluorophenyl)-5-propyl-1,3-thiazol-2-yl]-4-nitrobenzamide
SMILESCCCc1sc(NC(=O)c2ccc([N+](=O)[O-])cc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C19H16FN3O3S/c1-2-3-16-17(12-4-8-14(20)9-5-12)21-19(27-16)22-18(24)13-6-10-15(11-7-13)23(25)26/h4-11H,2-3H2,1H3,(H,21,22,24)
InChIKeyVYPLSLWRVHPHBA-UHFFFAOYSA-N
MW385.42 g/mol
LogP5.06
Rot. Bonds6

About N-[4-(4-fluorophenyl)-5-propyl-1,3-thiazol-2-yl]-4-nitrobenzamide

N-[4-(4-fluorophenyl)-5-propyl-1,3-thiazol-2-yl]-4-nitrobenzamide (PubChem CID 1136032) has the molecular formula C19H16FN3O3S and a molecular weight of 385.42 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-5-propyl-1,3-thiazol-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)-5-propyl-1,3-thiazol-2-yl]-4-nitrobenzamide
PubChem CID1136032
Molecular FormulaC19H16FN3O3S
Molecular Weight385.42 g/mol
Exact Mass385.09
IUPAC NameN-[4-(4-fluorophenyl)-5-propyl-1,3-thiazol-2-yl]-4-nitrobenzamide
SMILESCCCc1sc(NC(=O)c2ccc([N+](=O)[O-])cc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C19H16FN3O3S/c1-2-3-16-17(12-4-8-14(20)9-5-12)21-19(27-16)22-18(24)13-6-10-15(11-7-13)23(25)26/h4-11H,2-3H2,1H3,(H,21,22,24)
InChIKeyVYPLSLWRVHPHBA-UHFFFAOYSA-N
XLogP5.06
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.42
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-bromophenyl)-5-propyl-1,3-thiazol-2-yl]-4-nitrobenzamide
CID 1282398
4-methyl-N-[4-(4-methylphenyl)-5-propyl-1,3-thiazol-2-yl]benzamide
CID 1338053
N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-3,5-dinitrobenzamide
CID 126060321
N-[4-(4-fluorophenyl)-5-propyl-1,3-thiazol-2-yl]-2-methylbenzamide
CID 1347127
4-tert-butyl-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]benzamide
CID 4061770
2-[4-(4-fluorophenyl)-2-[(4-methylbenzoyl)amino]-1,3-thiazol-5-yl]acetic acid
CID 39200247
3-(4-nitrophenyl)-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]prop-2-enamide
CID 3548894
2-nitro-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]benzamide
CID 4285896
N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 126058063
N-[4-(4-chlorophenyl)-5-propyl-1,3-thiazol-2-yl]-4-(4-fluorophenyl)-4-oxobutanamide
CID 126200117
N-[4-(4-fluorophenyl)-5-propyl-1,3-thiazol-2-yl]-4-oxo-4-phenylbutanamide
CID 126204500
N-[4-(4-fluorophenyl)-5-propyl-1,3-thiazol-2-yl]-4-(4-methoxyphenyl)-4-oxobutanamide
CID 126206369

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-5-propyl-1,3-thiazol-2-yl]-4-nitrobenzamide?
The IUPAC name of N-[4-(4-fluorophenyl)-5-propyl-1,3-thiazol-2-yl]-4-nitrobenzamide (CID 1136032) is N-[4-(4-fluorophenyl)-5-propyl-1,3-thiazol-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)-5-propyl-1,3-thiazol-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[4-(4-fluorophenyl)-5-propyl-1,3-thiazol-2-yl]-4-nitrobenzamide is CCCc1sc(NC(=O)c2ccc([N+](=O)[O-])cc2)nc1-c1ccc(F)cc1.
What is the InChIKey of N-[4-(4-fluorophenyl)-5-propyl-1,3-thiazol-2-yl]-4-nitrobenzamide?
The InChIKey is VYPLSLWRVHPHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O3S/c1-2-3-16-17(12-4-8-14(20)9-5-12)21-19(27-16)22-18(24)13-6-10-15(11-7-13)23(25)26/h4-11H,2-3H2,1H3,(H,21,22,24).
What are the key properties of N-[4-(4-fluorophenyl)-5-propyl-1,3-thiazol-2-yl]-4-nitrobenzamide?
N-[4-(4-fluorophenyl)-5-propyl-1,3-thiazol-2-yl]-4-nitrobenzamide has a molecular weight of 385.42 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)-5-propyl-1,3-thiazol-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 1136032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).