cis-(1S,2R)-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-2-nitrocyclopropane-1-carboxamide

C15H15N3O3S — CID 51950675

IUPACcis-(1S,2R)-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-2-nitrocyclopropane-1-carboxamide
SMILESCc1ccc(Cn2ccs/c2=N\C(=O)[C@H]2C[C@H]2[N+](=O)[O-])cc1
InChIInChI=1S/C15H15N3O3S/c1-10-2-4-11(5-3-10)9-17-6-7-22-15(17)16-14(19)12-8-13(12)18(20)21/h2-7,12-13H,8-9H2,1H3/b16-15-/t12-,13+/m0/s1
InChIKeyXSTUVDAWWKNVCV-UBQVSUSGSA-N
MW317.37 g/mol
LogP2.00
Rot. Bonds4

About cis-(1S,2R)-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-2-nitrocyclopropane-1-carboxamide

cis-(1S,2R)-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-2-nitrocyclopropane-1-carboxamide (PubChem CID 51950675) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is cis-(1S,2R)-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-2-nitrocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-2-nitrocyclopropane-1-carboxamide
PubChem CID51950675
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Namecis-(1S,2R)-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-2-nitrocyclopropane-1-carboxamide
SMILESCc1ccc(Cn2ccs/c2=N\C(=O)[C@H]2C[C@H]2[N+](=O)[O-])cc1
InChIInChI=1S/C15H15N3O3S/c1-10-2-4-11(5-3-10)9-17-6-7-22-15(17)16-14(19)12-8-13(12)18(20)21/h2-7,12-13H,8-9H2,1H3/b16-15-/t12-,13+/m0/s1
InChIKeyXSTUVDAWWKNVCV-UBQVSUSGSA-N
XLogP2.00
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.00
H-Bond Donors ≤ 50
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

cis-(1R,2S)-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-2-nitrocyclopropane-1-carboxamide
CID 51950672
[2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] cyclobutanecarboxylate
CID 8019485
N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 16561302
4-fluoro-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]benzamide
CID 7930627
[2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 98421146
4-acetyl-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 18268886
7a-methyl-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 16546198
2,4-difluoro-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]benzamide
CID 7930653
N-[2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl]-3-nitrobenzamide
CID 24660448
N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-2-(2-oxo-1-pyridinyl)acetamide
CID 24660441
2-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]acetamide
CID 16560809
4-(2,5-dioxopyrrolidin-1-yl)-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]benzamide
CID 16546204

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-2-nitrocyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-2-nitrocyclopropane-1-carboxamide (CID 51950675) is cis-(1S,2R)-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-2-nitrocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-2-nitrocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-2-nitrocyclopropane-1-carboxamide is Cc1ccc(Cn2ccs/c2=N\C(=O)[C@H]2C[C@H]2[N+](=O)[O-])cc1.
What is the InChIKey of cis-(1S,2R)-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-2-nitrocyclopropane-1-carboxamide?
The InChIKey is XSTUVDAWWKNVCV-UBQVSUSGSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-10-2-4-11(5-3-10)9-17-6-7-22-15(17)16-14(19)12-8-13(12)18(20)21/h2-7,12-13H,8-9H2,1H3/b16-15-/t12-,13+/m0/s1.
What are the key properties of cis-(1S,2R)-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-2-nitrocyclopropane-1-carboxamide?
cis-(1S,2R)-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-2-nitrocyclopropane-1-carboxamide has a molecular weight of 317.37 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-2-nitrocyclopropane-1-carboxamide is sourced from PubChem (CID 51950675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).