N-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide

C19H14FN3O3S — CID 97011678

IUPACN-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
SMILESO=C(N[C@@H]1C[C@H]1c1cccc(F)c1)c1csc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C19H14FN3O3S/c20-13-5-1-3-11(7-13)15-9-16(15)21-18(24)17-10-27-19(22-17)12-4-2-6-14(8-12)23(25)26/h1-8,10,15-16H,9H2,(H,21,24)/t15-,16+/m0/s1
InChIKeyMVWKSTXMRFNNPB-JKSUJKDBSA-N
MW383.40 g/mol
LogP4.14
Rot. Bonds5

About N-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide

N-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 97011678) has the molecular formula C19H14FN3O3S and a molecular weight of 383.40 g/mol. Its IUPAC name is N-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
PubChem CID97011678
Molecular FormulaC19H14FN3O3S
Molecular Weight383.40 g/mol
Exact Mass383.07
IUPAC NameN-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
SMILESO=C(N[C@@H]1C[C@H]1c1cccc(F)c1)c1csc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C19H14FN3O3S/c20-13-5-1-3-11(7-13)15-9-16(15)21-18(24)17-10-27-19(22-17)12-4-2-6-14(8-12)23(25)26/h1-8,10,15-16H,9H2,(H,21,24)/t15-,16+/m0/s1
InChIKeyMVWKSTXMRFNNPB-JKSUJKDBSA-N
XLogP4.14
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 54.14
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-(3-methylpiperidin-4-yl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120557885
N-(2-methylpiperidin-4-yl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120602389
N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 95068183
2-(3-fluorophenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 8964938
N-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-2-(3-nitrophenoxy)acetamide
CID 95179514
N-[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]-2-(3-nitrophenoxy)acetamide
CID 95179512
N-[2-(ethylamino)ethyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 119509488
(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
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
2-methyl-2-[[2-(3-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid
CID 119199433

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide (CID 97011678) is N-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide is O=C(N[C@@H]1C[C@H]1c1cccc(F)c1)c1csc(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of N-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is MVWKSTXMRFNNPB-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H14FN3O3S/c20-13-5-1-3-11(7-13)15-9-16(15)21-18(24)17-10-27-19(22-17)12-4-2-6-14(8-12)23(25)26/h1-8,10,15-16H,9H2,(H,21,24)/t15-,16+/m0/s1.
What are the key properties of N-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide?
N-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 383.40 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 97011678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).