2-[6-amino-1-(3-methoxyphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide

C21H19N5O3S2 — CID 16797976

IUPAC2-[6-amino-1-(3-methoxyphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
SMILESCOc1cccc(-n2c(N)cc(=O)nc2SCC(=O)Nc2nc3ccc(C)cc3s2)c1
InChIInChI=1S/C21H19N5O3S2/c1-12-6-7-15-16(8-12)31-20(23-15)24-19(28)11-30-21-25-18(27)10-17(22)26(21)13-4-3-5-14(9-13)29-2/h3-10H,11,22H2,1-2H3,(H,23,24,28)
InChIKeyHJBHTTVPAKVGME-UHFFFAOYSA-N
MW453.55 g/mol
LogP3.47
Rot. Bonds6

About 2-[6-amino-1-(3-methoxyphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide

2-[6-amino-1-(3-methoxyphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 16797976) has the molecular formula C21H19N5O3S2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 2-[6-amino-1-(3-methoxyphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[6-amino-1-(3-methoxyphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
PubChem CID16797976
Molecular FormulaC21H19N5O3S2
Molecular Weight453.55 g/mol
Exact Mass453.09
IUPAC Name2-[6-amino-1-(3-methoxyphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
SMILESCOc1cccc(-n2c(N)cc(=O)nc2SCC(=O)Nc2nc3ccc(C)cc3s2)c1
InChIInChI=1S/C21H19N5O3S2/c1-12-6-7-15-16(8-12)31-20(23-15)24-19(28)11-30-21-25-18(27)10-17(22)26(21)13-4-3-5-14(9-13)29-2/h3-10H,11,22H2,1-2H3,(H,23,24,28)
InChIKeyHJBHTTVPAKVGME-UHFFFAOYSA-N
XLogP3.47
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-1-(3-methoxyphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[6-amino-1-(3-methoxyphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide (CID 16797976) is 2-[6-amino-1-(3-methoxyphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[6-amino-1-(3-methoxyphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[6-amino-1-(3-methoxyphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide is COc1cccc(-n2c(N)cc(=O)nc2SCC(=O)Nc2nc3ccc(C)cc3s2)c1.
What is the InChIKey of 2-[6-amino-1-(3-methoxyphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is HJBHTTVPAKVGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S2/c1-12-6-7-15-16(8-12)31-20(23-15)24-19(28)11-30-21-25-18(27)10-17(22)26(21)13-4-3-5-14(9-13)29-2/h3-10H,11,22H2,1-2H3,(H,23,24,28).
What are the key properties of 2-[6-amino-1-(3-methoxyphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
2-[6-amino-1-(3-methoxyphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 453.55 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-1-(3-methoxyphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 16797976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).