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

C27H23N5O2S — CID 135497511

IUPACN-[3-(4-methoxyphenyl)-5-methyl-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(C)nc32)cc1
InChIInChI=1S/C27H23N5O2S/c1-17-9-11-19(12-10-17)24(30-20-7-5-4-6-8-20)31-27-32(21-13-15-22(34-3)16-14-21)25-23(35-27)26(33)29-18(2)28-25/h4-16H,1-3H3,(H,28,29,33)/b30-24+,31-27-
InChIKeyHDUFALDQSMCRSF-RKMNLRPESA-N
MW481.58 g/mol
LogP5.08
Rot. Bonds4

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

N-[3-(4-methoxyphenyl)-5-methyl-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-ylidene]-4-methyl-N'-phenylbenzenecarboximidamide (PubChem CID 135497511) has the molecular formula C27H23N5O2S and a molecular weight of 481.58 g/mol. Its IUPAC name is N-[3-(4-methoxyphenyl)-5-methyl-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-ylidene]-4-methyl-N'-phenylbenzenecarboximidamide.

Molecular Properties

Compound NameN-[3-(4-methoxyphenyl)-5-methyl-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-ylidene]-4-methyl-N'-phenylbenzenecarboximidamide
PubChem CID135497511
Molecular FormulaC27H23N5O2S
Molecular Weight481.58 g/mol
Exact Mass481.16
IUPAC NameN-[3-(4-methoxyphenyl)-5-methyl-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(C)nc32)cc1
InChIInChI=1S/C27H23N5O2S/c1-17-9-11-19(12-10-17)24(30-20-7-5-4-6-8-20)31-27-32(21-13-15-22(34-3)16-14-21)25-23(35-27)26(33)29-18(2)28-25/h4-16H,1-3H3,(H,28,29,33)/b30-24+,31-27-
InChIKeyHDUFALDQSMCRSF-RKMNLRPESA-N
XLogP5.08
TPSA84.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.58
LogP ≤ 55.08
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methoxyphenyl)-5-methyl-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-methyl-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-ylidene]-4-methyl-N'-phenylbenzenecarboximidamide (CID 135497511) is N-[3-(4-methoxyphenyl)-5-methyl-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-methyl-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-methyl-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(C)nc32)cc1.
What is the InChIKey of N-[3-(4-methoxyphenyl)-5-methyl-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-ylidene]-4-methyl-N'-phenylbenzenecarboximidamide?
The InChIKey is HDUFALDQSMCRSF-RKMNLRPESA-N. The full InChI is InChI=1S/C27H23N5O2S/c1-17-9-11-19(12-10-17)24(30-20-7-5-4-6-8-20)31-27-32(21-13-15-22(34-3)16-14-21)25-23(35-27)26(33)29-18(2)28-25/h4-16H,1-3H3,(H,28,29,33)/b30-24+,31-27-.
What are the key properties of N-[3-(4-methoxyphenyl)-5-methyl-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-ylidene]-4-methyl-N'-phenylbenzenecarboximidamide?
N-[3-(4-methoxyphenyl)-5-methyl-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-ylidene]-4-methyl-N'-phenylbenzenecarboximidamide has a molecular weight of 481.58 g/mol, XLogP of 5.08, 4 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-methyl-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-ylidene]-4-methyl-N'-phenylbenzenecarboximidamide is sourced from PubChem (CID 135497511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).