2-cyano-N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]acetamide

C12H9N3O3S — CID 5100614

IUPAC2-cyano-N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]acetamide
SMILESN#CCC(=O)Nc1nc(-c2ccc(O)c(O)c2)cs1
InChIInChI=1S/C12H9N3O3S/c13-4-3-11(18)15-12-14-8(6-19-12)7-1-2-9(16)10(17)5-7/h1-2,5-6,16-17H,3H2,(H,14,15,18)
InChIKeyYKRGBAKFZFYMQF-UHFFFAOYSA-N
MW275.29 g/mol
LogP2.07
Rot. Bonds3

About 2-cyano-N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]acetamide

2-cyano-N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 5100614) has the molecular formula C12H9N3O3S and a molecular weight of 275.29 g/mol. Its IUPAC name is 2-cyano-N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID5100614
Molecular FormulaC12H9N3O3S
Molecular Weight275.29 g/mol
Exact Mass275.04
IUPAC Name2-cyano-N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]acetamide
SMILESN#CCC(=O)Nc1nc(-c2ccc(O)c(O)c2)cs1
InChIInChI=1S/C12H9N3O3S/c13-4-3-11(18)15-12-14-8(6-19-12)7-1-2-9(16)10(17)5-7/h1-2,5-6,16-17H,3H2,(H,14,15,18)
InChIKeyYKRGBAKFZFYMQF-UHFFFAOYSA-N
XLogP2.07
TPSA106.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-cyano-N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]acetamide
CID 146190059
2-cyano-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]acetamide
CID 2356872
methyl 4-[2-[(2-cyanoacetyl)amino]-1,3-thiazol-4-yl]benzoate
CID 146190126
2-cyano-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 3324498
4-(2-hydrazinyl-1,3-thiazol-4-yl)benzene-1,2-diol
CID 839872
(E)-2-cyano-N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 9335195
(E)-2-cyano-N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)prop-2-enamide
CID 8827673
2-chloro-N-[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 164888892
2-bromo-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 63678715
4-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide
CID 2928782
2-cyano-3-(3,4-dihydroxyphenyl)-N-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]propanamide
CID 146190023
4-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]benzene-1,2-diol
CID 751856

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-cyano-N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]acetamide (CID 5100614) is 2-cyano-N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-cyano-N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-cyano-N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]acetamide is N#CCC(=O)Nc1nc(-c2ccc(O)c(O)c2)cs1.
What is the InChIKey of 2-cyano-N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is YKRGBAKFZFYMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O3S/c13-4-3-11(18)15-12-14-8(6-19-12)7-1-2-9(16)10(17)5-7/h1-2,5-6,16-17H,3H2,(H,14,15,18).
What are the key properties of 2-cyano-N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]acetamide?
2-cyano-N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 275.29 g/mol, XLogP of 2.07, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 5100614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).