N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide

C18H20N4O3S2 — CID 135439047

IUPACN-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCCc1cc(=O)[nH]c(SCC(=O)Nc2nc3ccc(OCC)cc3s2)n1
InChIInChI=1S/C18H20N4O3S2/c1-3-5-11-8-15(23)21-17(19-11)26-10-16(24)22-18-20-13-7-6-12(25-4-2)9-14(13)27-18/h6-9H,3-5,10H2,1-2H3,(H,19,21,23)(H,20,22,24)
InChIKeyBYVKJFHMEIXCCZ-UHFFFAOYSA-N
MW404.52 g/mol
LogP3.46
Rot. Bonds8

About N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide

N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 135439047) has the molecular formula C18H20N4O3S2 and a molecular weight of 404.52 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID135439047
Molecular FormulaC18H20N4O3S2
Molecular Weight404.52 g/mol
Exact Mass404.10
IUPAC NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCCc1cc(=O)[nH]c(SCC(=O)Nc2nc3ccc(OCC)cc3s2)n1
InChIInChI=1S/C18H20N4O3S2/c1-3-5-11-8-15(23)21-17(19-11)26-10-16(24)22-18-20-13-7-6-12(25-4-2)9-14(13)27-18/h6-9H,3-5,10H2,1-2H3,(H,19,21,23)(H,20,22,24)
InChIKeyBYVKJFHMEIXCCZ-UHFFFAOYSA-N
XLogP3.46
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 135439047) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide is CCCc1cc(=O)[nH]c(SCC(=O)Nc2nc3ccc(OCC)cc3s2)n1.
What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is BYVKJFHMEIXCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S2/c1-3-5-11-8-15(23)21-17(19-11)26-10-16(24)22-18-20-13-7-6-12(25-4-2)9-14(13)27-18/h6-9H,3-5,10H2,1-2H3,(H,19,21,23)(H,20,22,24).
What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 404.52 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135439047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).