N-[3-(4-methoxyphenyl)-5-(4-methylphenyl)-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-ylidene]-4-methyl-N'-phenylbenzenecarboximidamide

C33H27N5O2S — CID 135497512

IUPACN-[3-(4-methoxyphenyl)-5-(4-methylphenyl)-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-ylidene]-4-methyl-N'-phenylbenzenecarboximidamide
SMILESCOc1ccc(-n2/c(=N/C(=N/c3ccccc3)c3ccc(C)cc3)sc3c(=O)[nH]c(-c4ccc(C)cc4)nc32)cc1
InChIInChI=1S/C33H27N5O2S/c1-21-9-13-23(14-10-21)29(34-25-7-5-4-6-8-25)37-33-38(26-17-19-27(40-3)20-18-26)31-28(41-33)32(39)36-30(35-31)24-15-11-22(2)12-16-24/h4-20H,1-3H3,(H,35,36,39)/b34-29+,37-33-
InChIKeyJKMDDDXFHFNAAZ-RGBXBKJASA-N
MW557.68 g/mol
LogP6.75
Rot. Bonds5

About N-[3-(4-methoxyphenyl)-5-(4-methylphenyl)-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-ylidene]-4-methyl-N'-phenylbenzenecarboximidamide

N-[3-(4-methoxyphenyl)-5-(4-methylphenyl)-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-ylidene]-4-methyl-N'-phenylbenzenecarboximidamide (PubChem CID 135497512) has the molecular formula C33H27N5O2S and a molecular weight of 557.68 g/mol. Its IUPAC name is N-[3-(4-methoxyphenyl)-5-(4-methylphenyl)-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-ylidene]-4-methyl-N'-phenylbenzenecarboximidamide.

Molecular Properties

Compound NameN-[3-(4-methoxyphenyl)-5-(4-methylphenyl)-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-ylidene]-4-methyl-N'-phenylbenzenecarboximidamide
PubChem CID135497512
Molecular FormulaC33H27N5O2S
Molecular Weight557.68 g/mol
Exact Mass557.19
IUPAC NameN-[3-(4-methoxyphenyl)-5-(4-methylphenyl)-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-ylidene]-4-methyl-N'-phenylbenzenecarboximidamide
SMILESCOc1ccc(-n2/c(=N/C(=N/c3ccccc3)c3ccc(C)cc3)sc3c(=O)[nH]c(-c4ccc(C)cc4)nc32)cc1
InChIInChI=1S/C33H27N5O2S/c1-21-9-13-23(14-10-21)29(34-25-7-5-4-6-8-25)37-33-38(26-17-19-27(40-3)20-18-26)31-28(41-33)32(39)36-30(35-31)24-15-11-22(2)12-16-24/h4-20H,1-3H3,(H,35,36,39)/b34-29+,37-33-
InChIKeyJKMDDDXFHFNAAZ-RGBXBKJASA-N
XLogP6.75
TPSA84.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.68
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methoxyphenyl)-5-(4-methylphenyl)-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-ylidene]-4-methyl-N'-phenylbenzenecarboximidamide?
The IUPAC name of N-[3-(4-methoxyphenyl)-5-(4-methylphenyl)-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-ylidene]-4-methyl-N'-phenylbenzenecarboximidamide (CID 135497512) is N-[3-(4-methoxyphenyl)-5-(4-methylphenyl)-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-ylidene]-4-methyl-N'-phenylbenzenecarboximidamide.
What is the SMILES notation for N-[3-(4-methoxyphenyl)-5-(4-methylphenyl)-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-ylidene]-4-methyl-N'-phenylbenzenecarboximidamide?
The canonical SMILES for N-[3-(4-methoxyphenyl)-5-(4-methylphenyl)-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-ylidene]-4-methyl-N'-phenylbenzenecarboximidamide is COc1ccc(-n2/c(=N/C(=N/c3ccccc3)c3ccc(C)cc3)sc3c(=O)[nH]c(-c4ccc(C)cc4)nc32)cc1.
What is the InChIKey of N-[3-(4-methoxyphenyl)-5-(4-methylphenyl)-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-ylidene]-4-methyl-N'-phenylbenzenecarboximidamide?
The InChIKey is JKMDDDXFHFNAAZ-RGBXBKJASA-N. The full InChI is InChI=1S/C33H27N5O2S/c1-21-9-13-23(14-10-21)29(34-25-7-5-4-6-8-25)37-33-38(26-17-19-27(40-3)20-18-26)31-28(41-33)32(39)36-30(35-31)24-15-11-22(2)12-16-24/h4-20H,1-3H3,(H,35,36,39)/b34-29+,37-33-.
What are the key properties of N-[3-(4-methoxyphenyl)-5-(4-methylphenyl)-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-ylidene]-4-methyl-N'-phenylbenzenecarboximidamide?
N-[3-(4-methoxyphenyl)-5-(4-methylphenyl)-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-ylidene]-4-methyl-N'-phenylbenzenecarboximidamide has a molecular weight of 557.68 g/mol, XLogP of 6.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methoxyphenyl)-5-(4-methylphenyl)-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-ylidene]-4-methyl-N'-phenylbenzenecarboximidamide is sourced from PubChem (CID 135497512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).