[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate

C19H15N5O5S2 — CID 16797481

IUPAC[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(C)c2sc(C(=O)OCC(=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)cc12
InChIInChI=1S/C19H15N5O5S2/c1-10-13-7-15(31-17(13)23(2)22-10)18(26)29-8-16(25)21-19-20-14(9-30-19)11-4-3-5-12(6-11)24(27)28/h3-7,9H,8H2,1-2H3,(H,20,21,25)
InChIKeyJMKGULMOSKKZJM-UHFFFAOYSA-N
MW457.49 g/mol
LogP3.77
Rot. Bonds6

About [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate

[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 16797481) has the molecular formula C19H15N5O5S2 and a molecular weight of 457.49 g/mol. Its IUPAC name is [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID16797481
Molecular FormulaC19H15N5O5S2
Molecular Weight457.49 g/mol
Exact Mass457.05
IUPAC Name[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(C)c2sc(C(=O)OCC(=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)cc12
InChIInChI=1S/C19H15N5O5S2/c1-10-13-7-15(31-17(13)23(2)22-10)18(26)29-8-16(25)21-19-20-14(9-30-19)11-4-3-5-12(6-11)24(27)28/h3-7,9H,8H2,1-2H3,(H,20,21,25)
InChIKeyJMKGULMOSKKZJM-UHFFFAOYSA-N
XLogP3.77
TPSA129.25 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

[2-oxo-2-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]amino]ethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
CID 16604209
[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-aminobenzoate
CID 23831503
2-[4-(4-methylphenyl)phenoxy]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 19180746
[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2393176
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-nitrobenzoate
CID 7768587
2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 19178509
2-(4-methylphenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 7254516
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-(2,3,5-trimethylphenoxy)acetamide
CID 19178918
[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 2123578
N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 134012248
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]nonanamide
CID 4874226
2-(3-bromophenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 19178734

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate (CID 16797481) is [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(C)c2sc(C(=O)OCC(=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)cc12.
What is the InChIKey of [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is JMKGULMOSKKZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O5S2/c1-10-13-7-15(31-17(13)23(2)22-10)18(26)29-8-16(25)21-19-20-14(9-30-19)11-4-3-5-12(6-11)24(27)28/h3-7,9H,8H2,1-2H3,(H,20,21,25).
What are the key properties of [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate?
[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 457.49 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 16797481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).