2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxamide;ethane;methylamino N-ethylmethanimidothioate

C18H26N4O2S2 — CID 144760842

IUPAC2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxamide;ethane;methylamino N-ethylmethanimidothioate
SMILESCC.CC/N=C/SNC.NC(=O)c1csc(-c2ccc3c(c2)CCO3)n1
InChIInChI=1S/C12H10N2O2S.C4H10N2S.C2H6/c13-11(15)9-6-17-12(14-9)8-1-2-10-7(5-8)3-4-16-10;1-3-6-4-7-5-2;1-2/h1-2,5-6H,3-4H2,(H2,13,15);4-5H,3H2,1-2H3;1-2H3/b;6-4+;
InChIKeyCEVOWCKKUSTKRA-HWWUXOKASA-N
MW394.57 g/mol
LogP3.77
Rot. Bonds5

About 2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxamide;ethane;methylamino N-ethylmethanimidothioate

2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxamide;ethane;methylamino N-ethylmethanimidothioate (PubChem CID 144760842) has the molecular formula C18H26N4O2S2 and a molecular weight of 394.57 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxamide;ethane;methylamino N-ethylmethanimidothioate.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxamide;ethane;methylamino N-ethylmethanimidothioate
PubChem CID144760842
Molecular FormulaC18H26N4O2S2
Molecular Weight394.57 g/mol
Exact Mass394.15
IUPAC Name2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxamide;ethane;methylamino N-ethylmethanimidothioate
SMILESCC.CC/N=C/SNC.NC(=O)c1csc(-c2ccc3c(c2)CCO3)n1
InChIInChI=1S/C12H10N2O2S.C4H10N2S.C2H6/c13-11(15)9-6-17-12(14-9)8-1-2-10-7(5-8)3-4-16-10;1-3-6-4-7-5-2;1-2/h1-2,5-6H,3-4H2,(H2,13,15);4-5H,3H2,1-2H3;1-2H3/b;6-4+;
InChIKeyCEVOWCKKUSTKRA-HWWUXOKASA-N
XLogP3.77
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.57
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate
CID 121339129
methyl 3-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]propanoate
CID 100677303
2-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]amino]-1,3-oxazole-4-carboxylic acid
CID 141437755
2-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]propan-2-ol
CID 116890568
2-(2,3-dihydro-1-benzofuran-5-yl)-4-propan-2-yl-1,3-thiazole
CID 58689212
2-[2-(3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-4-yl]acetic acid
CID 98019181
2-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]-N-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)acetamide
CID 144760922
N-(2-amino-2-ethylbutyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide
CID 119641293
N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3-ethylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 69321374
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(methylamino)ethyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119501589
N-[3-(aminomethyl)pentan-3-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide
CID 119569947
[3-(aminomethylidene)-4-methyliminospiro[chromene-2,4'-piperidine]-1'-yl]-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]methanone
CID 76828039

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxamide;ethane;methylamino N-ethylmethanimidothioate?
The IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxamide;ethane;methylamino N-ethylmethanimidothioate (CID 144760842) is 2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxamide;ethane;methylamino N-ethylmethanimidothioate.
What is the SMILES notation for 2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxamide;ethane;methylamino N-ethylmethanimidothioate?
The canonical SMILES for 2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxamide;ethane;methylamino N-ethylmethanimidothioate is CC.CC/N=C/SNC.NC(=O)c1csc(-c2ccc3c(c2)CCO3)n1.
What is the InChIKey of 2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxamide;ethane;methylamino N-ethylmethanimidothioate?
The InChIKey is CEVOWCKKUSTKRA-HWWUXOKASA-N. The full InChI is InChI=1S/C12H10N2O2S.C4H10N2S.C2H6/c13-11(15)9-6-17-12(14-9)8-1-2-10-7(5-8)3-4-16-10;1-3-6-4-7-5-2;1-2/h1-2,5-6H,3-4H2,(H2,13,15);4-5H,3H2,1-2H3;1-2H3/b;6-4+;.
What are the key properties of 2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxamide;ethane;methylamino N-ethylmethanimidothioate?
2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxamide;ethane;methylamino N-ethylmethanimidothioate has a molecular weight of 394.57 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxamide;ethane;methylamino N-ethylmethanimidothioate is sourced from PubChem (CID 144760842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).