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

C20H16N4O2S2 — CID 2645998

IUPACN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)CSc4nccc(=O)[nH]4)cc3)sc2c1
InChIInChI=1S/C20H16N4O2S2/c1-12-2-7-15-16(10-12)28-19(23-15)13-3-5-14(6-4-13)22-18(26)11-27-20-21-9-8-17(25)24-20/h2-10H,11H2,1H3,(H,22,26)(H,21,24,25)
InChIKeyPLPBTNKDMPMZSQ-UHFFFAOYSA-N
MW408.51 g/mol
LogP4.09
Rot. Bonds5

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

N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 2645998) has the molecular formula C20H16N4O2S2 and a molecular weight of 408.51 g/mol. Its IUPAC name is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID2645998
Molecular FormulaC20H16N4O2S2
Molecular Weight408.51 g/mol
Exact Mass408.07
IUPAC NameN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)CSc4nccc(=O)[nH]4)cc3)sc2c1
InChIInChI=1S/C20H16N4O2S2/c1-12-2-7-15-16(10-12)28-19(23-15)13-3-5-14(6-4-13)22-18(26)11-27-20-21-9-8-17(25)24-20/h2-10H,11H2,1H3,(H,22,26)(H,21,24,25)
InChIKeyPLPBTNKDMPMZSQ-UHFFFAOYSA-N
XLogP4.09
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 2645998) is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is Cc1ccc2nc(-c3ccc(NC(=O)CSc4nccc(=O)[nH]4)cc3)sc2c1.
What is the InChIKey of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is PLPBTNKDMPMZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2S2/c1-12-2-7-15-16(10-12)28-19(23-15)13-3-5-14(6-4-13)22-18(26)11-27-20-21-9-8-17(25)24-20/h2-10H,11H2,1H3,(H,22,26)(H,21,24,25).
What are the key properties of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 408.51 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 2645998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).