1-ethyl-3-[5-(2-imidazol-1-ylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]urea

C17H15N7OS — CID 42633840

IUPAC1-ethyl-3-[5-(2-imidazol-1-ylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(-n4ccnc4)nc3)ccc2s1
InChIInChI=1S/C17H15N7OS/c1-2-19-16(25)23-17-22-13-7-11(3-4-14(13)26-17)12-8-20-15(21-9-12)24-6-5-18-10-24/h3-10H,2H2,1H3,(H2,19,22,23,25)
InChIKeyIERZWUZDMPGDGZ-UHFFFAOYSA-N
MW365.42 g/mol
LogP3.08
Rot. Bonds4

About 1-ethyl-3-[5-(2-imidazol-1-ylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]urea

1-ethyl-3-[5-(2-imidazol-1-ylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]urea (PubChem CID 42633840) has the molecular formula C17H15N7OS and a molecular weight of 365.42 g/mol. Its IUPAC name is 1-ethyl-3-[5-(2-imidazol-1-ylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[5-(2-imidazol-1-ylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]urea
PubChem CID42633840
Molecular FormulaC17H15N7OS
Molecular Weight365.42 g/mol
Exact Mass365.11
IUPAC Name1-ethyl-3-[5-(2-imidazol-1-ylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(-n4ccnc4)nc3)ccc2s1
InChIInChI=1S/C17H15N7OS/c1-2-19-16(25)23-17-22-13-7-11(3-4-14(13)26-17)12-8-20-15(21-9-12)24-6-5-18-10-24/h3-10H,2H2,1H3,(H2,19,22,23,25)
InChIKeyIERZWUZDMPGDGZ-UHFFFAOYSA-N
XLogP3.08
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[5-(2-imidazol-1-ylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[5-(2-imidazol-1-ylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]urea (CID 42633840) is 1-ethyl-3-[5-(2-imidazol-1-ylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[5-(2-imidazol-1-ylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[5-(2-imidazol-1-ylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]urea is CCNC(=O)Nc1nc2cc(-c3cnc(-n4ccnc4)nc3)ccc2s1.
What is the InChIKey of 1-ethyl-3-[5-(2-imidazol-1-ylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]urea?
The InChIKey is IERZWUZDMPGDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N7OS/c1-2-19-16(25)23-17-22-13-7-11(3-4-14(13)26-17)12-8-20-15(21-9-12)24-6-5-18-10-24/h3-10H,2H2,1H3,(H2,19,22,23,25).
What are the key properties of 1-ethyl-3-[5-(2-imidazol-1-ylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]urea?
1-ethyl-3-[5-(2-imidazol-1-ylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]urea has a molecular weight of 365.42 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[5-(2-imidazol-1-ylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 42633840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).