2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

C14H16N4O3S2 — CID 6472230

IUPAC2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESCOc1cc(=O)[nH]c(SCC(=O)Nc2nc3c(s2)CCCC3)n1
InChIInChI=1S/C14H16N4O3S2/c1-21-12-6-10(19)16-13(18-12)22-7-11(20)17-14-15-8-4-2-3-5-9(8)23-14/h6H,2-5,7H2,1H3,(H,15,17,20)(H,16,18,19)
InChIKeyKGCYXQDITVQIQY-UHFFFAOYSA-N
MW352.44 g/mol
LogP1.84
Rot. Bonds5

About 2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 6472230) has the molecular formula C14H16N4O3S2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
PubChem CID6472230
Molecular FormulaC14H16N4O3S2
Molecular Weight352.44 g/mol
Exact Mass352.07
IUPAC Name2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESCOc1cc(=O)[nH]c(SCC(=O)Nc2nc3c(s2)CCCC3)n1
InChIInChI=1S/C14H16N4O3S2/c1-21-12-6-10(19)16-13(18-12)22-7-11(20)17-14-15-8-4-2-3-5-9(8)23-14/h6H,2-5,7H2,1H3,(H,15,17,20)(H,16,18,19)
InChIKeyKGCYXQDITVQIQY-UHFFFAOYSA-N
XLogP1.84
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (CID 6472230) is 2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is COc1cc(=O)[nH]c(SCC(=O)Nc2nc3c(s2)CCCC3)n1.
What is the InChIKey of 2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is KGCYXQDITVQIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S2/c1-21-12-6-10(19)16-13(18-12)22-7-11(20)17-14-15-8-4-2-3-5-9(8)23-14/h6H,2-5,7H2,1H3,(H,15,17,20)(H,16,18,19).
What are the key properties of 2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 352.44 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 6472230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).