2-amino-N-[(2-chloro-5-nitrophenyl)methyl]-4-(trifluoromethyl)-4,5-dihydro-1,3-thiazole-5-carboxamide

C12H10ClF3N4O3S — CID 70835892

IUPAC2-amino-N-[(2-chloro-5-nitrophenyl)methyl]-4-(trifluoromethyl)-4,5-dihydro-1,3-thiazole-5-carboxamide
SMILESNC1=NC(C(F)(F)F)C(C(=O)NCc2cc([N+](=O)[O-])ccc2Cl)S1
InChIInChI=1S/C12H10ClF3N4O3S/c13-7-2-1-6(20(22)23)3-5(7)4-18-10(21)8-9(12(14,15)16)19-11(17)24-8/h1-3,8-9H,4H2,(H2,17,19)(H,18,21)
InChIKeyLWPYZZUNLMJSAL-UHFFFAOYSA-N
MW382.75 g/mol
LogP2.23
Rot. Bonds4

About 2-amino-N-[(2-chloro-5-nitrophenyl)methyl]-4-(trifluoromethyl)-4,5-dihydro-1,3-thiazole-5-carboxamide

2-amino-N-[(2-chloro-5-nitrophenyl)methyl]-4-(trifluoromethyl)-4,5-dihydro-1,3-thiazole-5-carboxamide (PubChem CID 70835892) has the molecular formula C12H10ClF3N4O3S and a molecular weight of 382.75 g/mol. Its IUPAC name is 2-amino-N-[(2-chloro-5-nitrophenyl)methyl]-4-(trifluoromethyl)-4,5-dihydro-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(2-chloro-5-nitrophenyl)methyl]-4-(trifluoromethyl)-4,5-dihydro-1,3-thiazole-5-carboxamide
PubChem CID70835892
Molecular FormulaC12H10ClF3N4O3S
Molecular Weight382.75 g/mol
Exact Mass382.01
IUPAC Name2-amino-N-[(2-chloro-5-nitrophenyl)methyl]-4-(trifluoromethyl)-4,5-dihydro-1,3-thiazole-5-carboxamide
SMILESNC1=NC(C(F)(F)F)C(C(=O)NCc2cc([N+](=O)[O-])ccc2Cl)S1
InChIInChI=1S/C12H10ClF3N4O3S/c13-7-2-1-6(20(22)23)3-5(7)4-18-10(21)8-9(12(14,15)16)19-11(17)24-8/h1-3,8-9H,4H2,(H2,17,19)(H,18,21)
InChIKeyLWPYZZUNLMJSAL-UHFFFAOYSA-N
XLogP2.23
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.75
LogP ≤ 52.23
H-Bond Donors ≤ 52
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-[4-acetyl-5-(2-chloro-5-nitrophenyl)-4,5-dihydro-1,3,4-thiadiazol-2-yl]acetamide
CID 4198336
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetamide
CID 2930509
2-amino-N-[(4-fluoro-2-nitrophenyl)methyl]-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide
CID 70835996
2-[(5S)-2-amino-4-oxo-1,3-thiazol-5-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 1312021
2-[(5R)-2-amino-4-oxo-1,3-thiazol-5-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 1312023
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]acetamide
CID 17229152
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(5R)-2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]acetamide
CID 29102641
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(5S)-2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]acetamide
CID 29102642
N-benzyl-2-[(2Z)-2-{[4-chloro-3-(trifluoromethyl)phenyl]imino}-4-hydroxy-2,5-dihydro-1,3-thiazol-5-yl]acetamide
CID 135460872
N-benzyl-2-[(5R)-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 136793304
N-benzyl-2-[(5S)-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 136793305
2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4,5-dimethyl-4,5-dihydro-1H-pyrimidin-6-one
CID 70829823

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2-chloro-5-nitrophenyl)methyl]-4-(trifluoromethyl)-4,5-dihydro-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-amino-N-[(2-chloro-5-nitrophenyl)methyl]-4-(trifluoromethyl)-4,5-dihydro-1,3-thiazole-5-carboxamide (CID 70835892) is 2-amino-N-[(2-chloro-5-nitrophenyl)methyl]-4-(trifluoromethyl)-4,5-dihydro-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-amino-N-[(2-chloro-5-nitrophenyl)methyl]-4-(trifluoromethyl)-4,5-dihydro-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-amino-N-[(2-chloro-5-nitrophenyl)methyl]-4-(trifluoromethyl)-4,5-dihydro-1,3-thiazole-5-carboxamide is NC1=NC(C(F)(F)F)C(C(=O)NCc2cc([N+](=O)[O-])ccc2Cl)S1.
What is the InChIKey of 2-amino-N-[(2-chloro-5-nitrophenyl)methyl]-4-(trifluoromethyl)-4,5-dihydro-1,3-thiazole-5-carboxamide?
The InChIKey is LWPYZZUNLMJSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3N4O3S/c13-7-2-1-6(20(22)23)3-5(7)4-18-10(21)8-9(12(14,15)16)19-11(17)24-8/h1-3,8-9H,4H2,(H2,17,19)(H,18,21).
What are the key properties of 2-amino-N-[(2-chloro-5-nitrophenyl)methyl]-4-(trifluoromethyl)-4,5-dihydro-1,3-thiazole-5-carboxamide?
2-amino-N-[(2-chloro-5-nitrophenyl)methyl]-4-(trifluoromethyl)-4,5-dihydro-1,3-thiazole-5-carboxamide has a molecular weight of 382.75 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(2-chloro-5-nitrophenyl)methyl]-4-(trifluoromethyl)-4,5-dihydro-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 70835892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).