1-[amino-[4-(4-iodophenyl)-1,3-thiazol-2-yl]amino]propan-2-one

C12H12IN3OS — CID 175121716

IUPAC1-[amino-[4-(4-iodophenyl)-1,3-thiazol-2-yl]amino]propan-2-one
SMILESCC(=O)CN(N)c1nc(-c2ccc(I)cc2)cs1
InChIInChI=1S/C12H12IN3OS/c1-8(17)6-16(14)12-15-11(7-18-12)9-2-4-10(13)5-3-9/h2-5,7H,6,14H2,1H3
InChIKeyGWGFFSZTUDCYTC-UHFFFAOYSA-N
MW373.22 g/mol
LogP2.68
Rot. Bonds4

About 1-[amino-[4-(4-iodophenyl)-1,3-thiazol-2-yl]amino]propan-2-one

1-[amino-[4-(4-iodophenyl)-1,3-thiazol-2-yl]amino]propan-2-one (PubChem CID 175121716) has the molecular formula C12H12IN3OS and a molecular weight of 373.22 g/mol. Its IUPAC name is 1-[amino-[4-(4-iodophenyl)-1,3-thiazol-2-yl]amino]propan-2-one.

Molecular Properties

Compound Name1-[amino-[4-(4-iodophenyl)-1,3-thiazol-2-yl]amino]propan-2-one
PubChem CID175121716
Molecular FormulaC12H12IN3OS
Molecular Weight373.22 g/mol
Exact Mass372.97
IUPAC Name1-[amino-[4-(4-iodophenyl)-1,3-thiazol-2-yl]amino]propan-2-one
SMILESCC(=O)CN(N)c1nc(-c2ccc(I)cc2)cs1
InChIInChI=1S/C12H12IN3OS/c1-8(17)6-16(14)12-15-11(7-18-12)9-2-4-10(13)5-3-9/h2-5,7H,6,14H2,1H3
InChIKeyGWGFFSZTUDCYTC-UHFFFAOYSA-N
XLogP2.68
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.22
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-iodophenyl)-1,3-thiazol-2-yl]ethanone
CID 104623092
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-methylacetamide
CID 857450
N-[4-[2-(diethylamino)-1,3-thiazol-4-yl]phenyl]-2-methylpropanamide
CID 810454
3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-methylpropanoic acid
CID 82310167
N-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]propyl]acetamide
CID 133372919
N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]but-2-enehydrazide
CID 68911635
4-(acetamidomethyl)-N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]benzamide
CID 46629026
3-[acetyl-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]propyl-diethylazanium
CID 7130225
methyl 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 69105970
4-iodo-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 27167049
2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)-propan-2-ylamino]propanoic acid
CID 82310044
ethyl 4-(4-hydroxyphenyl)-1,3-thiazole-2-carboxylate
CID 175364490

Frequently Asked Questions

What is the IUPAC name of 1-[amino-[4-(4-iodophenyl)-1,3-thiazol-2-yl]amino]propan-2-one?
The IUPAC name of 1-[amino-[4-(4-iodophenyl)-1,3-thiazol-2-yl]amino]propan-2-one (CID 175121716) is 1-[amino-[4-(4-iodophenyl)-1,3-thiazol-2-yl]amino]propan-2-one.
What is the SMILES notation for 1-[amino-[4-(4-iodophenyl)-1,3-thiazol-2-yl]amino]propan-2-one?
The canonical SMILES for 1-[amino-[4-(4-iodophenyl)-1,3-thiazol-2-yl]amino]propan-2-one is CC(=O)CN(N)c1nc(-c2ccc(I)cc2)cs1.
What is the InChIKey of 1-[amino-[4-(4-iodophenyl)-1,3-thiazol-2-yl]amino]propan-2-one?
The InChIKey is GWGFFSZTUDCYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12IN3OS/c1-8(17)6-16(14)12-15-11(7-18-12)9-2-4-10(13)5-3-9/h2-5,7H,6,14H2,1H3.
What are the key properties of 1-[amino-[4-(4-iodophenyl)-1,3-thiazol-2-yl]amino]propan-2-one?
1-[amino-[4-(4-iodophenyl)-1,3-thiazol-2-yl]amino]propan-2-one has a molecular weight of 373.22 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-[4-(4-iodophenyl)-1,3-thiazol-2-yl]amino]propan-2-one is sourced from PubChem (CID 175121716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).