2-(2-hydroxyethoxymethyl)-N-(thiophen-2-ylmethyl)-1,3-benzothiazole-5-carboxamide

C16H16N2O3S2 — CID 46943814

IUPAC2-(2-hydroxyethoxymethyl)-N-(thiophen-2-ylmethyl)-1,3-benzothiazole-5-carboxamide
SMILESO=C(NCc1cccs1)c1ccc2sc(COCCO)nc2c1
InChIInChI=1S/C16H16N2O3S2/c19-5-6-21-10-15-18-13-8-11(3-4-14(13)23-15)16(20)17-9-12-2-1-7-22-12/h1-4,7-8,19H,5-6,9-10H2,(H,17,20)
InChIKeyUJMLOSSZNDEGPK-UHFFFAOYSA-N
MW348.45 g/mol
LogP2.80
Rot. Bonds7

About 2-(2-hydroxyethoxymethyl)-N-(thiophen-2-ylmethyl)-1,3-benzothiazole-5-carboxamide

2-(2-hydroxyethoxymethyl)-N-(thiophen-2-ylmethyl)-1,3-benzothiazole-5-carboxamide (PubChem CID 46943814) has the molecular formula C16H16N2O3S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-(2-hydroxyethoxymethyl)-N-(thiophen-2-ylmethyl)-1,3-benzothiazole-5-carboxamide.

Molecular Properties

Compound Name2-(2-hydroxyethoxymethyl)-N-(thiophen-2-ylmethyl)-1,3-benzothiazole-5-carboxamide
PubChem CID46943814
Molecular FormulaC16H16N2O3S2
Molecular Weight348.45 g/mol
Exact Mass348.06
IUPAC Name2-(2-hydroxyethoxymethyl)-N-(thiophen-2-ylmethyl)-1,3-benzothiazole-5-carboxamide
SMILESO=C(NCc1cccs1)c1ccc2sc(COCCO)nc2c1
InChIInChI=1S/C16H16N2O3S2/c19-5-6-21-10-15-18-13-8-11(3-4-14(13)23-15)16(20)17-9-12-2-1-7-22-12/h1-4,7-8,19H,5-6,9-10H2,(H,17,20)
InChIKeyUJMLOSSZNDEGPK-UHFFFAOYSA-N
XLogP2.80
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,3-Benzothiazol-2-ylmethyl 2-[(2-fluorobenzoyl)amino]acetate
CID 2379576
1,3-Benzothiazol-2-ylmethyl 2-benzamidoacetate
CID 4685252
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(2-methoxyethyl)benzamide
CID 24238724
2-(hydroxymethyl)-N-[2-(4-methylphenyl)ethyl]-1,3-benzothiazole-5-carboxamide
CID 11595037
N-(2-hydroxyethyl)-4-[2-[1-methylsulfonyl-2-oxo-2-(2-sulfamoylethylamino)ethyl]-1,3-benzothiazol-5-yl]benzamide
CID 89967415
N-(2-methoxyethyl)-2-[2-[3-(propan-2-ylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxamide
CID 124111898
N,N-dimethyl-2-[2-[3-(propan-2-ylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxamide
CID 124117854
N-phenyl-2-[2-[3-(propan-2-ylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxamide
CID 124118030
3-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]-N,N-dimethylbenzamide
CID 155148068
N-cyclopropyl-2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-benzothiazole-5-carboxamide
CID 46948637
2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-5-carboxamide
CID 49790161
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N,N-bis(2-methoxyethyl)benzamide
CID 24818052

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethoxymethyl)-N-(thiophen-2-ylmethyl)-1,3-benzothiazole-5-carboxamide?
The IUPAC name of 2-(2-hydroxyethoxymethyl)-N-(thiophen-2-ylmethyl)-1,3-benzothiazole-5-carboxamide (CID 46943814) is 2-(2-hydroxyethoxymethyl)-N-(thiophen-2-ylmethyl)-1,3-benzothiazole-5-carboxamide.
What is the SMILES notation for 2-(2-hydroxyethoxymethyl)-N-(thiophen-2-ylmethyl)-1,3-benzothiazole-5-carboxamide?
The canonical SMILES for 2-(2-hydroxyethoxymethyl)-N-(thiophen-2-ylmethyl)-1,3-benzothiazole-5-carboxamide is O=C(NCc1cccs1)c1ccc2sc(COCCO)nc2c1.
What is the InChIKey of 2-(2-hydroxyethoxymethyl)-N-(thiophen-2-ylmethyl)-1,3-benzothiazole-5-carboxamide?
The InChIKey is UJMLOSSZNDEGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S2/c19-5-6-21-10-15-18-13-8-11(3-4-14(13)23-15)16(20)17-9-12-2-1-7-22-12/h1-4,7-8,19H,5-6,9-10H2,(H,17,20).
What are the key properties of 2-(2-hydroxyethoxymethyl)-N-(thiophen-2-ylmethyl)-1,3-benzothiazole-5-carboxamide?
2-(2-hydroxyethoxymethyl)-N-(thiophen-2-ylmethyl)-1,3-benzothiazole-5-carboxamide has a molecular weight of 348.45 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethoxymethyl)-N-(thiophen-2-ylmethyl)-1,3-benzothiazole-5-carboxamide is sourced from PubChem (CID 46943814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).