1-[[4-(1,3-benzothiazol-6-yl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-2-yl]methyl]-3-ethylurea

C18H18N6OS2 — CID 135421299

IUPAC1-[[4-(1,3-benzothiazol-6-yl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-2-yl]methyl]-3-ethylurea
SMILESCCNC(=O)NCc1nc(-c2ccc3ncsc3c2)c(-c2nc(C)cs2)[nH]1
InChIInChI=1S/C18H18N6OS2/c1-3-19-18(25)20-7-14-23-15(16(24-14)17-22-10(2)8-26-17)11-4-5-12-13(6-11)27-9-21-12/h4-6,8-9H,3,7H2,1-2H3,(H,23,24)(H2,19,20,25)
InChIKeyZMARITQPIIULMX-UHFFFAOYSA-N
MW398.52 g/mol
LogP3.94
Rot. Bonds5

About 1-[[4-(1,3-benzothiazol-6-yl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-2-yl]methyl]-3-ethylurea

1-[[4-(1,3-benzothiazol-6-yl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-2-yl]methyl]-3-ethylurea (PubChem CID 135421299) has the molecular formula C18H18N6OS2 and a molecular weight of 398.52 g/mol. Its IUPAC name is 1-[[4-(1,3-benzothiazol-6-yl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-2-yl]methyl]-3-ethylurea.

Molecular Properties

Compound Name1-[[4-(1,3-benzothiazol-6-yl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-2-yl]methyl]-3-ethylurea
PubChem CID135421299
Molecular FormulaC18H18N6OS2
Molecular Weight398.52 g/mol
Exact Mass398.10
IUPAC Name1-[[4-(1,3-benzothiazol-6-yl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-2-yl]methyl]-3-ethylurea
SMILESCCNC(=O)NCc1nc(-c2ccc3ncsc3c2)c(-c2nc(C)cs2)[nH]1
InChIInChI=1S/C18H18N6OS2/c1-3-19-18(25)20-7-14-23-15(16(24-14)17-22-10(2)8-26-17)11-4-5-12-13(6-11)27-9-21-12/h4-6,8-9H,3,7H2,1-2H3,(H,23,24)(H2,19,20,25)
InChIKeyZMARITQPIIULMX-UHFFFAOYSA-N
XLogP3.94
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(1,3-benzothiazol-6-yl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-2-yl]methyl]-3-ethylurea?
The IUPAC name of 1-[[4-(1,3-benzothiazol-6-yl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-2-yl]methyl]-3-ethylurea (CID 135421299) is 1-[[4-(1,3-benzothiazol-6-yl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-2-yl]methyl]-3-ethylurea.
What is the SMILES notation for 1-[[4-(1,3-benzothiazol-6-yl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-2-yl]methyl]-3-ethylurea?
The canonical SMILES for 1-[[4-(1,3-benzothiazol-6-yl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-2-yl]methyl]-3-ethylurea is CCNC(=O)NCc1nc(-c2ccc3ncsc3c2)c(-c2nc(C)cs2)[nH]1.
What is the InChIKey of 1-[[4-(1,3-benzothiazol-6-yl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-2-yl]methyl]-3-ethylurea?
The InChIKey is ZMARITQPIIULMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6OS2/c1-3-19-18(25)20-7-14-23-15(16(24-14)17-22-10(2)8-26-17)11-4-5-12-13(6-11)27-9-21-12/h4-6,8-9H,3,7H2,1-2H3,(H,23,24)(H2,19,20,25).
What are the key properties of 1-[[4-(1,3-benzothiazol-6-yl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-2-yl]methyl]-3-ethylurea?
1-[[4-(1,3-benzothiazol-6-yl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-2-yl]methyl]-3-ethylurea has a molecular weight of 398.52 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(1,3-benzothiazol-6-yl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-2-yl]methyl]-3-ethylurea is sourced from PubChem (CID 135421299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).