N-[(2-chlorophenyl)methyl]-3-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)propanamide

C18H17ClN4O2S2 — CID 52546891

IUPACN-[(2-chlorophenyl)methyl]-3-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)propanamide
SMILESC=CCn1c(=S)sc2c(=O)n(CCC(=O)NCc3ccccc3Cl)cnc21
InChIInChI=1S/C18H17ClN4O2S2/c1-2-8-23-16-15(27-18(23)26)17(25)22(11-21-16)9-7-14(24)20-10-12-5-3-4-6-13(12)19/h2-6,11H,1,7-10H2,(H,20,24)
InChIKeyYNCQADXCFFJYJS-UHFFFAOYSA-N
MW420.95 g/mol
LogP3.53
Rot. Bonds7

About N-[(2-chlorophenyl)methyl]-3-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)propanamide

N-[(2-chlorophenyl)methyl]-3-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)propanamide (PubChem CID 52546891) has the molecular formula C18H17ClN4O2S2 and a molecular weight of 420.95 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-3-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)propanamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-3-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)propanamide
PubChem CID52546891
Molecular FormulaC18H17ClN4O2S2
Molecular Weight420.95 g/mol
Exact Mass420.05
IUPAC NameN-[(2-chlorophenyl)methyl]-3-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)propanamide
SMILESC=CCn1c(=S)sc2c(=O)n(CCC(=O)NCc3ccccc3Cl)cnc21
InChIInChI=1S/C18H17ClN4O2S2/c1-2-8-23-16-15(27-18(23)26)17(25)22(11-21-16)9-7-14(24)20-10-12-5-3-4-6-13(12)19/h2-6,11H,1,7-10H2,(H,20,24)
InChIKeyYNCQADXCFFJYJS-UHFFFAOYSA-N
XLogP3.53
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.95
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(ethoxymethyl)phenyl]methyl]-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 78903152
N-(2-nitrophenyl)-3-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)propanamide
CID 33346756
N-[1-(3,4-dichlorophenyl)ethyl]-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 74441984
2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)-N-(2-phenylsulfanylphenyl)acetamide
CID 25327503
N-(3,5-dimethylphenyl)-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 51216688
6-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 26232576
6-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 26232847
N-[(2-chlorophenyl)methyl]-3-[3-(4-methylphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 46279891
N-[(2-chlorophenyl)methyl]-3-(7-oxo-3-phenyl-[1,2]oxazolo[4,5-d]pyrimidin-6-yl)propanamide
CID 50826993
N-[(2-chlorophenyl)methyl]-2-(3-methyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 25284282
N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 33099284
N-[(2-chlorophenyl)methyl]-2-[1-(2-hydroxyethyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 7422934

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-3-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)propanamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-3-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)propanamide (CID 52546891) is N-[(2-chlorophenyl)methyl]-3-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)propanamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-3-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)propanamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-3-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)propanamide is C=CCn1c(=S)sc2c(=O)n(CCC(=O)NCc3ccccc3Cl)cnc21.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-3-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)propanamide?
The InChIKey is YNCQADXCFFJYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O2S2/c1-2-8-23-16-15(27-18(23)26)17(25)22(11-21-16)9-7-14(24)20-10-12-5-3-4-6-13(12)19/h2-6,11H,1,7-10H2,(H,20,24).
What are the key properties of N-[(2-chlorophenyl)methyl]-3-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)propanamide?
N-[(2-chlorophenyl)methyl]-3-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)propanamide has a molecular weight of 420.95 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-3-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)propanamide is sourced from PubChem (CID 52546891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).