N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide

C19H17ClN6O3S — CID 52751602

IUPACN-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide
SMILESCn1c(=O)[nH]c(=O)c2[nH]c(CCC(=O)/N=c3/sccn3Cc3ccccc3Cl)nc21
InChIInChI=1S/C19H17ClN6O3S/c1-25-16-15(17(28)24-18(25)29)21-13(22-16)6-7-14(27)23-19-26(8-9-30-19)10-11-4-2-3-5-12(11)20/h2-5,8-9H,6-7,10H2,1H3,(H,21,22)(H,24,28,29)/b23-19+
InChIKeyZHTXHNHJZGAUOJ-FCDQGJHFSA-N
MW444.90 g/mol
LogP1.57
Rot. Bonds5

About N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide

N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide (PubChem CID 52751602) has the molecular formula C19H17ClN6O3S and a molecular weight of 444.90 g/mol. Its IUPAC name is N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide.

Molecular Properties

Compound NameN-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide
PubChem CID52751602
Molecular FormulaC19H17ClN6O3S
Molecular Weight444.90 g/mol
Exact Mass444.08
IUPAC NameN-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide
SMILESCn1c(=O)[nH]c(=O)c2[nH]c(CCC(=O)/N=c3/sccn3Cc3ccccc3Cl)nc21
InChIInChI=1S/C19H17ClN6O3S/c1-25-16-15(17(28)24-18(25)29)21-13(22-16)6-7-14(27)23-19-26(8-9-30-19)10-11-4-2-3-5-12(11)20/h2-5,8-9H,6-7,10H2,1H3,(H,21,22)(H,24,28,29)/b23-19+
InChIKeyZHTXHNHJZGAUOJ-FCDQGJHFSA-N
XLogP1.57
TPSA117.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.90
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide?
The IUPAC name of N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide (CID 52751602) is N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide.
What is the SMILES notation for N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide?
The canonical SMILES for N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide is Cn1c(=O)[nH]c(=O)c2[nH]c(CCC(=O)/N=c3/sccn3Cc3ccccc3Cl)nc21.
What is the InChIKey of N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide?
The InChIKey is ZHTXHNHJZGAUOJ-FCDQGJHFSA-N. The full InChI is InChI=1S/C19H17ClN6O3S/c1-25-16-15(17(28)24-18(25)29)21-13(22-16)6-7-14(27)23-19-26(8-9-30-19)10-11-4-2-3-5-12(11)20/h2-5,8-9H,6-7,10H2,1H3,(H,21,22)(H,24,28,29)/b23-19+.
What are the key properties of N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide?
N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide has a molecular weight of 444.90 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide is sourced from PubChem (CID 52751602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).