4-amino-5-(1H-benzimidazol-2-yl)-3-(4-ethoxyphenyl)-1,3-thiazole-2-thione

C18H16N4OS2 — CID 1306043

IUPAC4-amino-5-(1H-benzimidazol-2-yl)-3-(4-ethoxyphenyl)-1,3-thiazole-2-thione
SMILESCCOc1ccc(-n2c(N)c(-c3nc4ccccc4[nH]3)sc2=S)cc1
InChIInChI=1S/C18H16N4OS2/c1-2-23-12-9-7-11(8-10-12)22-16(19)15(25-18(22)24)17-20-13-5-3-4-6-14(13)21-17/h3-10H,2,19H2,1H3,(H,20,21)
InChIKeyKQJWIOAXHOAHCN-UHFFFAOYSA-N
MW368.49 g/mol
LogP4.79
Rot. Bonds4

About 4-amino-5-(1H-benzimidazol-2-yl)-3-(4-ethoxyphenyl)-1,3-thiazole-2-thione

4-amino-5-(1H-benzimidazol-2-yl)-3-(4-ethoxyphenyl)-1,3-thiazole-2-thione (PubChem CID 1306043) has the molecular formula C18H16N4OS2 and a molecular weight of 368.49 g/mol. Its IUPAC name is 4-amino-5-(1H-benzimidazol-2-yl)-3-(4-ethoxyphenyl)-1,3-thiazole-2-thione.

Molecular Properties

Compound Name4-amino-5-(1H-benzimidazol-2-yl)-3-(4-ethoxyphenyl)-1,3-thiazole-2-thione
PubChem CID1306043
Molecular FormulaC18H16N4OS2
Molecular Weight368.49 g/mol
Exact Mass368.08
IUPAC Name4-amino-5-(1H-benzimidazol-2-yl)-3-(4-ethoxyphenyl)-1,3-thiazole-2-thione
SMILESCCOc1ccc(-n2c(N)c(-c3nc4ccccc4[nH]3)sc2=S)cc1
InChIInChI=1S/C18H16N4OS2/c1-2-23-12-9-7-11(8-10-12)22-16(19)15(25-18(22)24)17-20-13-5-3-4-6-14(13)21-17/h3-10H,2,19H2,1H3,(H,20,21)
InChIKeyKQJWIOAXHOAHCN-UHFFFAOYSA-N
XLogP4.79
TPSA68.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(1H-benzimidazol-2-yl)-3-(4-ethoxyphenyl)-1,3-thiazole-2-thione?
The IUPAC name of 4-amino-5-(1H-benzimidazol-2-yl)-3-(4-ethoxyphenyl)-1,3-thiazole-2-thione (CID 1306043) is 4-amino-5-(1H-benzimidazol-2-yl)-3-(4-ethoxyphenyl)-1,3-thiazole-2-thione.
What is the SMILES notation for 4-amino-5-(1H-benzimidazol-2-yl)-3-(4-ethoxyphenyl)-1,3-thiazole-2-thione?
The canonical SMILES for 4-amino-5-(1H-benzimidazol-2-yl)-3-(4-ethoxyphenyl)-1,3-thiazole-2-thione is CCOc1ccc(-n2c(N)c(-c3nc4ccccc4[nH]3)sc2=S)cc1.
What is the InChIKey of 4-amino-5-(1H-benzimidazol-2-yl)-3-(4-ethoxyphenyl)-1,3-thiazole-2-thione?
The InChIKey is KQJWIOAXHOAHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS2/c1-2-23-12-9-7-11(8-10-12)22-16(19)15(25-18(22)24)17-20-13-5-3-4-6-14(13)21-17/h3-10H,2,19H2,1H3,(H,20,21).
What are the key properties of 4-amino-5-(1H-benzimidazol-2-yl)-3-(4-ethoxyphenyl)-1,3-thiazole-2-thione?
4-amino-5-(1H-benzimidazol-2-yl)-3-(4-ethoxyphenyl)-1,3-thiazole-2-thione has a molecular weight of 368.49 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(1H-benzimidazol-2-yl)-3-(4-ethoxyphenyl)-1,3-thiazole-2-thione is sourced from PubChem (CID 1306043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).