4-methyl-N-[(2-nitrophenyl)methyl]-2-thiophen-2-yl-1,3-thiazole-5-carboxamide

C16H13N3O3S2 — CID 87004969

IUPAC4-methyl-N-[(2-nitrophenyl)methyl]-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2cccs2)sc1C(=O)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O3S2/c1-10-14(24-16(18-10)13-7-4-8-23-13)15(20)17-9-11-5-2-3-6-12(11)19(21)22/h2-8H,9H2,1H3,(H,17,20)
InChIKeyQVFNDHOMJUGCKE-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.02
Rot. Bonds5

About 4-methyl-N-[(2-nitrophenyl)methyl]-2-thiophen-2-yl-1,3-thiazole-5-carboxamide

4-methyl-N-[(2-nitrophenyl)methyl]-2-thiophen-2-yl-1,3-thiazole-5-carboxamide (PubChem CID 87004969) has the molecular formula C16H13N3O3S2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 4-methyl-N-[(2-nitrophenyl)methyl]-2-thiophen-2-yl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[(2-nitrophenyl)methyl]-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
PubChem CID87004969
Molecular FormulaC16H13N3O3S2
Molecular Weight359.43 g/mol
Exact Mass359.04
IUPAC Name4-methyl-N-[(2-nitrophenyl)methyl]-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2cccs2)sc1C(=O)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O3S2/c1-10-14(24-16(18-10)13-7-4-8-23-13)15(20)17-9-11-5-2-3-6-12(11)19(21)22/h2-8H,9H2,1H3,(H,17,20)
InChIKeyQVFNDHOMJUGCKE-UHFFFAOYSA-N
XLogP4.02
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.02
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

4-methyl-N-[(2-nitrophenyl)methyl]-2-pyridin-2-yl-1,3-thiazole-5-carboxamide
CID 55798848
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
CID 121122679
4-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
CID 41419379
4-methyl-N-(pyridin-4-ylmethyl)-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
CID 86911102
4-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
CID 90546415
N-(4,5-diethoxy-2-nitrophenyl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
CID 78829001
N-[(3-bromophenyl)methyl]-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
CID 55577849
N-(2,6-diethylphenyl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
CID 27667865
N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-4-nitrobenzamide
CID 90546827
N-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
CID 103895328
N-(1-adamantylmethyl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
CID 18284901
2-methoxy-3-[(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid
CID 106107082

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(2-nitrophenyl)methyl]-2-thiophen-2-yl-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-methyl-N-[(2-nitrophenyl)methyl]-2-thiophen-2-yl-1,3-thiazole-5-carboxamide (CID 87004969) is 4-methyl-N-[(2-nitrophenyl)methyl]-2-thiophen-2-yl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-methyl-N-[(2-nitrophenyl)methyl]-2-thiophen-2-yl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-methyl-N-[(2-nitrophenyl)methyl]-2-thiophen-2-yl-1,3-thiazole-5-carboxamide is Cc1nc(-c2cccs2)sc1C(=O)NCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-N-[(2-nitrophenyl)methyl]-2-thiophen-2-yl-1,3-thiazole-5-carboxamide?
The InChIKey is QVFNDHOMJUGCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S2/c1-10-14(24-16(18-10)13-7-4-8-23-13)15(20)17-9-11-5-2-3-6-12(11)19(21)22/h2-8H,9H2,1H3,(H,17,20).
What are the key properties of 4-methyl-N-[(2-nitrophenyl)methyl]-2-thiophen-2-yl-1,3-thiazole-5-carboxamide?
4-methyl-N-[(2-nitrophenyl)methyl]-2-thiophen-2-yl-1,3-thiazole-5-carboxamide has a molecular weight of 359.43 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(2-nitrophenyl)methyl]-2-thiophen-2-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 87004969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).