N-[4-methyl-5-[2-[(4-nitrophenyl)methyl]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]acetamide

C16H14N4O3S2 — CID 159448235

IUPACN-[4-methyl-5-[2-[(4-nitrophenyl)methyl]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(C)c(-c2csc(Cc3ccc([N+](=O)[O-])cc3)n2)s1
InChIInChI=1S/C16H14N4O3S2/c1-9-15(25-16(17-9)18-10(2)21)13-8-24-14(19-13)7-11-3-5-12(6-4-11)20(22)23/h3-6,8H,7H2,1-2H3,(H,17,18,21)
InChIKeyLTAOEIFYERARGE-UHFFFAOYSA-N
MW374.45 g/mol
LogP4.03
Rot. Bonds5

About N-[4-methyl-5-[2-[(4-nitrophenyl)methyl]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]acetamide

N-[4-methyl-5-[2-[(4-nitrophenyl)methyl]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]acetamide (PubChem CID 159448235) has the molecular formula C16H14N4O3S2 and a molecular weight of 374.45 g/mol. Its IUPAC name is N-[4-methyl-5-[2-[(4-nitrophenyl)methyl]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-methyl-5-[2-[(4-nitrophenyl)methyl]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]acetamide
PubChem CID159448235
Molecular FormulaC16H14N4O3S2
Molecular Weight374.45 g/mol
Exact Mass374.05
IUPAC NameN-[4-methyl-5-[2-[(4-nitrophenyl)methyl]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(C)c(-c2csc(Cc3ccc([N+](=O)[O-])cc3)n2)s1
InChIInChI=1S/C16H14N4O3S2/c1-9-15(25-16(17-9)18-10(2)21)13-8-24-14(19-13)7-11-3-5-12(6-4-11)20(22)23/h3-6,8H,7H2,1-2H3,(H,17,18,21)
InChIKeyLTAOEIFYERARGE-UHFFFAOYSA-N
XLogP4.03
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[5-[2-(1-benzofuran-5-ylmethyl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 158093249
N-[4-methyl-5-[2-(2-phenylethyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]acetamide
CID 161394086
N-[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-2-bromoacetamide
CID 155567806
3-[4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid
CID 87682710
N-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 43837061
[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-phenylazanium
CID 3329207
[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-(4-methylphenyl)azanium
CID 3341375
4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazole-2-carbonyl]amino]benzoic acid
CID 11989643
N-methyl-1-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methanamine
CID 4550670
2-bromo-N-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]benzamide
CID 43836480
[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-phenylazanium bromide
CID 18527007
N-[5-[2-[(2-chloro-3-pyridinyl)amino]-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 11291515

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-5-[2-[(4-nitrophenyl)methyl]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[4-methyl-5-[2-[(4-nitrophenyl)methyl]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]acetamide (CID 159448235) is N-[4-methyl-5-[2-[(4-nitrophenyl)methyl]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-methyl-5-[2-[(4-nitrophenyl)methyl]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[4-methyl-5-[2-[(4-nitrophenyl)methyl]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(C)c(-c2csc(Cc3ccc([N+](=O)[O-])cc3)n2)s1.
What is the InChIKey of N-[4-methyl-5-[2-[(4-nitrophenyl)methyl]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is LTAOEIFYERARGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S2/c1-9-15(25-16(17-9)18-10(2)21)13-8-24-14(19-13)7-11-3-5-12(6-4-11)20(22)23/h3-6,8H,7H2,1-2H3,(H,17,18,21).
What are the key properties of N-[4-methyl-5-[2-[(4-nitrophenyl)methyl]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]acetamide?
N-[4-methyl-5-[2-[(4-nitrophenyl)methyl]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 374.45 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-5-[2-[(4-nitrophenyl)methyl]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 159448235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).