N-(1,3-benzothiazol-2-yl)-2-[2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide

C21H17FN4O2S2 — CID 135952847

IUPACN-(1,3-benzothiazol-2-yl)-2-[2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
SMILESCc1nc(SCc2ccccc2F)[nH]c(=O)c1CC(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C21H17FN4O2S2/c1-12-14(10-18(27)25-21-24-16-8-4-5-9-17(16)30-21)19(28)26-20(23-12)29-11-13-6-2-3-7-15(13)22/h2-9H,10-11H2,1H3,(H,23,26,28)(H,24,25,27)
InChIKeyNQFMIEJHCLOSEU-UHFFFAOYSA-N
MW440.53 g/mol
LogP4.30
Rot. Bonds6

About N-(1,3-benzothiazol-2-yl)-2-[2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide

N-(1,3-benzothiazol-2-yl)-2-[2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide (PubChem CID 135952847) has the molecular formula C21H17FN4O2S2 and a molecular weight of 440.53 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
PubChem CID135952847
Molecular FormulaC21H17FN4O2S2
Molecular Weight440.53 g/mol
Exact Mass440.08
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
SMILESCc1nc(SCc2ccccc2F)[nH]c(=O)c1CC(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C21H17FN4O2S2/c1-12-14(10-18(27)25-21-24-16-8-4-5-9-17(16)30-21)19(28)26-20(23-12)29-11-13-6-2-3-7-15(13)22/h2-9H,10-11H2,1H3,(H,23,26,28)(H,24,25,27)
InChIKeyNQFMIEJHCLOSEU-UHFFFAOYSA-N
XLogP4.30
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(furan-2-ylmethyl)acetamide
CID 135952841
N-(1,3-benzothiazol-2-yl)-2-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 2223582
N-(1,3-benzothiazol-2-yl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 135952665
2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 136616257
2-[(5-acetamido-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide
CID 2211311
N-(4-fluorophenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
CID 136616229
2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 135561915
N-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 154759871
2-[2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetyl]amino]-1,3-thiazol-4-yl]-N-methylacetamide
CID 136616206
2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 136616186
2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 136616333
2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(3-chloro-4-methylphenyl)acetamide
CID 136616173

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide (CID 135952847) is N-(1,3-benzothiazol-2-yl)-2-[2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide is Cc1nc(SCc2ccccc2F)[nH]c(=O)c1CC(=O)Nc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide?
The InChIKey is NQFMIEJHCLOSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O2S2/c1-12-14(10-18(27)25-21-24-16-8-4-5-9-17(16)30-21)19(28)26-20(23-12)29-11-13-6-2-3-7-15(13)22/h2-9H,10-11H2,1H3,(H,23,26,28)(H,24,25,27).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide?
N-(1,3-benzothiazol-2-yl)-2-[2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide has a molecular weight of 440.53 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide is sourced from PubChem (CID 135952847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).