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

C18H16ClFN4O2S2 — CID 25328716

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
SMILESC=CCn1c(=S)sc2c(=O)n(CC(=O)N(C)Cc3c(F)cccc3Cl)cnc21
InChIInChI=1S/C18H16ClFN4O2S2/c1-3-7-24-16-15(28-18(24)27)17(26)23(10-21-16)9-14(25)22(2)8-11-12(19)5-4-6-13(11)20/h3-6,10H,1,7-9H2,2H3
InChIKeyDZHPKVNGGHMQQO-UHFFFAOYSA-N
MW438.94 g/mol
LogP3.63
Rot. Bonds6

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

N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide (PubChem CID 25328716) has the molecular formula C18H16ClFN4O2S2 and a molecular weight of 438.94 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
PubChem CID25328716
Molecular FormulaC18H16ClFN4O2S2
Molecular Weight438.94 g/mol
Exact Mass438.04
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
SMILESC=CCn1c(=S)sc2c(=O)n(CC(=O)N(C)Cc3c(F)cccc3Cl)cnc21
InChIInChI=1S/C18H16ClFN4O2S2/c1-3-7-24-16-15(28-18(24)27)17(26)23(10-21-16)9-14(25)22(2)8-11-12(19)5-4-6-13(11)20/h3-6,10H,1,7-9H2,2H3
InChIKeyDZHPKVNGGHMQQO-UHFFFAOYSA-N
XLogP3.63
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.94
LogP ≤ 53.63
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide (CID 25328716) is N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide is C=CCn1c(=S)sc2c(=O)n(CC(=O)N(C)Cc3c(F)cccc3Cl)cnc21.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide?
The InChIKey is DZHPKVNGGHMQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4O2S2/c1-3-7-24-16-15(28-18(24)27)17(26)23(10-21-16)9-14(25)22(2)8-11-12(19)5-4-6-13(11)20/h3-6,10H,1,7-9H2,2H3.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide?
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide has a molecular weight of 438.94 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide is sourced from PubChem (CID 25328716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).