N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide

C19H14FN3O3S2 — CID 95068183

IUPACN-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
SMILESO=C(N[C@@H]1CCSc2c(F)cccc21)c1csc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C19H14FN3O3S2/c20-14-6-2-5-13-15(7-8-27-17(13)14)21-18(24)16-10-28-19(22-16)11-3-1-4-12(9-11)23(25)26/h1-6,9-10,15H,7-8H2,(H,21,24)/t15-/m1/s1
InChIKeyLPTFBMJCYZRRCX-OAHLLOKOSA-N
MW415.47 g/mol
LogP4.82
Rot. Bonds4

About N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide

N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 95068183) has the molecular formula C19H14FN3O3S2 and a molecular weight of 415.47 g/mol. Its IUPAC name is N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
PubChem CID95068183
Molecular FormulaC19H14FN3O3S2
Molecular Weight415.47 g/mol
Exact Mass415.05
IUPAC NameN-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
SMILESO=C(N[C@@H]1CCSc2c(F)cccc21)c1csc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C19H14FN3O3S2/c20-14-6-2-5-13-15(7-8-27-17(13)14)21-18(24)16-10-28-19(22-16)11-3-1-4-12(9-11)23(25)26/h1-6,9-10,15H,7-8H2,(H,21,24)/t15-/m1/s1
InChIKeyLPTFBMJCYZRRCX-OAHLLOKOSA-N
XLogP4.82
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-nitrobenzamide
CID 25401649
N-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 97011678
N-(2-methylpiperidin-4-yl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120602389
1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methyl-5-nitrophenyl)urea
CID 86986422
N-(3-methylpiperidin-4-yl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120557885
N-(3-hydroxybutyl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 111433598
N-(3-aminobutyl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 119499639
N-[2-(ethylamino)ethyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 119509488
4-fluoro-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 17478139
N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 55447668
(2R)-3-methyl-2-[[2-(3-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid
CID 119369388
N-[1-(aminomethyl)cyclopentyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 119568446

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide (CID 95068183) is N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide is O=C(N[C@@H]1CCSc2c(F)cccc21)c1csc(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is LPTFBMJCYZRRCX-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H14FN3O3S2/c20-14-6-2-5-13-15(7-8-27-17(13)14)21-18(24)16-10-28-19(22-16)11-3-1-4-12(9-11)23(25)26/h1-6,9-10,15H,7-8H2,(H,21,24)/t15-/m1/s1.
What are the key properties of N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide?
N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 415.47 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 95068183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).