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

C12H13ClN4O3S — CID 70836064

IUPAC2-amino-N-[(2-chloro-5-nitrophenyl)methyl]-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide
SMILESCC1N=C(N)SC1C(=O)NCc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H13ClN4O3S/c1-6-10(21-12(14)16-6)11(18)15-5-7-4-8(17(19)20)2-3-9(7)13/h2-4,6,10H,5H2,1H3,(H2,14,16)(H,15,18)
InChIKeyFWOXAWDQTDZMRX-UHFFFAOYSA-N
MW328.78 g/mol
LogP1.68
Rot. Bonds4

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

2-amino-N-[(2-chloro-5-nitrophenyl)methyl]-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide (PubChem CID 70836064) has the molecular formula C12H13ClN4O3S and a molecular weight of 328.78 g/mol. Its IUPAC name is 2-amino-N-[(2-chloro-5-nitrophenyl)methyl]-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(2-chloro-5-nitrophenyl)methyl]-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide
PubChem CID70836064
Molecular FormulaC12H13ClN4O3S
Molecular Weight328.78 g/mol
Exact Mass328.04
IUPAC Name2-amino-N-[(2-chloro-5-nitrophenyl)methyl]-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide
SMILESCC1N=C(N)SC1C(=O)NCc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H13ClN4O3S/c1-6-10(21-12(14)16-6)11(18)15-5-7-4-8(17(19)20)2-3-9(7)13/h2-4,6,10H,5H2,1H3,(H2,14,16)(H,15,18)
InChIKeyFWOXAWDQTDZMRX-UHFFFAOYSA-N
XLogP1.68
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.78
LogP ≤ 51.68
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
2-amino-N-[(2-chloro-5-nitrophenyl)methyl]-4-(trifluoromethyl)-4,5-dihydro-1,3-thiazole-5-carboxamide
CID 70835892
2-amino-N-[(4-fluoro-2-nitrophenyl)methyl]-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide
CID 70835996
2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 43350565
2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4,5-dimethyl-4,5-dihydro-1H-pyrimidin-6-one
CID 70829823
N-[(1S)-1-(2-chlorophenyl)ethyl]-2-[(1S)-1-(3-nitrophenyl)ethyl]sulfanylacetamide
CID 8255589
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[(1R)-1-(3-nitrophenyl)ethyl]sulfanylacetamide
CID 8255603
2-(4-Chloro-3-nitrophenyl)-5-methyl-1,3-thiazolidin-4-one
CID 17385231
N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 17474347
N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 18132159
(2S,5S)-2-(4-chloro-3-nitrophenyl)-5-methyl-1,3-thiazolidin-4-one
CID 27235085
(2S,5R)-2-(4-chloro-3-nitrophenyl)-5-methyl-1,3-thiazolidin-4-one
CID 27235086

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2-chloro-5-nitrophenyl)methyl]-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-amino-N-[(2-chloro-5-nitrophenyl)methyl]-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide (CID 70836064) is 2-amino-N-[(2-chloro-5-nitrophenyl)methyl]-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-amino-N-[(2-chloro-5-nitrophenyl)methyl]-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-amino-N-[(2-chloro-5-nitrophenyl)methyl]-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide is CC1N=C(N)SC1C(=O)NCc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-amino-N-[(2-chloro-5-nitrophenyl)methyl]-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide?
The InChIKey is FWOXAWDQTDZMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O3S/c1-6-10(21-12(14)16-6)11(18)15-5-7-4-8(17(19)20)2-3-9(7)13/h2-4,6,10H,5H2,1H3,(H2,14,16)(H,15,18).
What are the key properties of 2-amino-N-[(2-chloro-5-nitrophenyl)methyl]-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide?
2-amino-N-[(2-chloro-5-nitrophenyl)methyl]-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide has a molecular weight of 328.78 g/mol, XLogP of 1.68, 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-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 70836064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).