N-(1,3-benzothiazol-2-yl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide

C18H16N6O3S2 — CID 16814114

IUPACN-(1,3-benzothiazol-2-yl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
SMILESCc1nc(SCC(=O)Nc2nc3ccccc3s2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C18H16N6O3S2/c1-9-19-14-13(16(26)24(3)18(27)23(14)2)15(20-9)28-8-12(25)22-17-21-10-6-4-5-7-11(10)29-17/h4-7H,8H2,1-3H3,(H,21,22,25)
InChIKeyNTIOFXZLWKMZCK-UHFFFAOYSA-N
MW428.50 g/mol
LogP1.68
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide

N-(1,3-benzothiazol-2-yl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide (PubChem CID 16814114) has the molecular formula C18H16N6O3S2 and a molecular weight of 428.50 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
PubChem CID16814114
Molecular FormulaC18H16N6O3S2
Molecular Weight428.50 g/mol
Exact Mass428.07
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
SMILESCc1nc(SCC(=O)Nc2nc3ccccc3s2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C18H16N6O3S2/c1-9-19-14-13(16(26)24(3)18(27)23(14)2)15(20-9)28-8-12(25)22-17-21-10-6-4-5-7-11(10)29-17/h4-7H,8H2,1-3H3,(H,21,22,25)
InChIKeyNTIOFXZLWKMZCK-UHFFFAOYSA-N
XLogP1.68
TPSA111.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-(7-cyclopentyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 22581529
N-(1,3-benzothiazol-2-yl)-2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 18561681
N-(2-methoxyphenyl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 4231131
N-(4-bromophenyl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 3303693
2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 22581331
N-(1,3-benzothiazol-2-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2197373
N-(1,3-benzothiazol-2-yl)-2-[[5-(1-ethyl-2-oxo-3-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30859738
2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 16814151
N-(1,3-benzothiazol-2-yl)-2-[[(6R)-3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 7100937
N-(1,3-benzothiazol-2-yl)-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetamide
CID 43952352
N-(1,3-benzothiazol-2-yl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 39765940
N-(1,3-benzothiazol-2-yl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19725459

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide (CID 16814114) is N-(1,3-benzothiazol-2-yl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide is Cc1nc(SCC(=O)Nc2nc3ccccc3s2)c2c(=O)n(C)c(=O)n(C)c2n1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
The InChIKey is NTIOFXZLWKMZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O3S2/c1-9-19-14-13(16(26)24(3)18(27)23(14)2)15(20-9)28-8-12(25)22-17-21-10-6-4-5-7-11(10)29-17/h4-7H,8H2,1-3H3,(H,21,22,25).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
N-(1,3-benzothiazol-2-yl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide has a molecular weight of 428.50 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide is sourced from PubChem (CID 16814114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).