1-[5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3-fluoro-4-methylphenyl)urea

C19H14ClFN6O2S2 — CID 50802187

IUPAC1-[5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3-fluoro-4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cc(Cl)ccc4n3)s2)cc1F
InChIInChI=1S/C19H14ClFN6O2S2/c1-10-2-4-12(6-14(10)21)23-17(29)24-18-25-26-19(31-18)30-9-13-7-16(28)27-8-11(20)3-5-15(27)22-13/h2-8H,9H2,1H3,(H2,23,24,25,29)
InChIKeyQMQJKPHDDGCXLP-UHFFFAOYSA-N
MW476.95 g/mol
LogP4.58
Rot. Bonds5

About 1-[5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3-fluoro-4-methylphenyl)urea

1-[5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3-fluoro-4-methylphenyl)urea (PubChem CID 50802187) has the molecular formula C19H14ClFN6O2S2 and a molecular weight of 476.95 g/mol. Its IUPAC name is 1-[5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3-fluoro-4-methylphenyl)urea.

Molecular Properties

Compound Name1-[5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3-fluoro-4-methylphenyl)urea
PubChem CID50802187
Molecular FormulaC19H14ClFN6O2S2
Molecular Weight476.95 g/mol
Exact Mass476.03
IUPAC Name1-[5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3-fluoro-4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cc(Cl)ccc4n3)s2)cc1F
InChIInChI=1S/C19H14ClFN6O2S2/c1-10-2-4-12(6-14(10)21)23-17(29)24-18-25-26-19(31-18)30-9-13-7-16(28)27-8-11(20)3-5-15(27)22-13/h2-8H,9H2,1H3,(H2,23,24,25,29)
InChIKeyQMQJKPHDDGCXLP-UHFFFAOYSA-N
XLogP4.58
TPSA101.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.95
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Analyze 1-[5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3-fluoro-4-methylphenyl)urea with MolForge

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Related Compounds

3-{5-[({7-Methyl-4-oxo-4H-pyrido[1,2-A]pyrimidin-2-YL}methyl)sulfanyl]-1,3,4-thiadiazol-2-YL}-1-[3-(trifluoromethyl)phenyl]urea
CID 50802201
7-Methyl-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 2085823
2-[[5-(2-Fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 2087766
7-[[5-(2-Methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2419749
7-[[5-(4-Ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2581531
3-{5-[({7-Chloro-4-oxo-4H-pyrido[1,2-A]pyrimidin-2-YL}methyl)sulfanyl]-1,3,4-thiadiazol-2-YL}-1-(4-fluorophenyl)urea
CID 50802118
1-(2,5-Dimethylphenyl)-3-{5-[({9-methyl-4-oxo-4H-pyrido[1,2-A]pyrimidin-2-YL}methyl)sulfanyl]-1,3,4-thiadiazol-2-YL}urea
CID 50802181
1-(2-Chloro-4-methylphenyl)-3-{5-[({9-methyl-4-oxo-4H-pyrido[1,2-A]pyrimidin-2-YL}methyl)sulfanyl]-1,3,4-thiadiazol-2-YL}urea
CID 50802197
1-(3-Chloro-4-methylphenyl)-3-{5-[({8-methyl-4-oxo-4H-pyrido[1,2-A]pyrimidin-2-YL}methyl)sulfanyl]-1,3,4-thiadiazol-2-YL}urea
CID 50802198
3-{5-[({8-Methyl-4-oxo-4H-pyrido[1,2-A]pyrimidin-2-YL}methyl)sulfanyl]-1,3,4-thiadiazol-2-YL}-1-[2-(trifluoromethyl)phenyl]urea
CID 50802247
1-(3-Fluoro-4-methylphenyl)-3-{5-[({8-methyl-4-oxo-4H-pyrido[1,2-A]pyrimidin-2-YL}methyl)sulfanyl]-1,3,4-thiadiazol-2-YL}urea
CID 50802262
3-{5-[({7-Methyl-4-oxo-4H-pyrido[1,2-A]pyrimidin-2-YL}methyl)sulfanyl]-1,3,4-thiadiazol-2-YL}-1-(4-methylphenyl)urea
CID 50802263

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3-fluoro-4-methylphenyl)urea?
The IUPAC name of 1-[5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3-fluoro-4-methylphenyl)urea (CID 50802187) is 1-[5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3-fluoro-4-methylphenyl)urea.
What is the SMILES notation for 1-[5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3-fluoro-4-methylphenyl)urea?
The canonical SMILES for 1-[5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3-fluoro-4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cc(Cl)ccc4n3)s2)cc1F.
What is the InChIKey of 1-[5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3-fluoro-4-methylphenyl)urea?
The InChIKey is QMQJKPHDDGCXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN6O2S2/c1-10-2-4-12(6-14(10)21)23-17(29)24-18-25-26-19(31-18)30-9-13-7-16(28)27-8-11(20)3-5-15(27)22-13/h2-8H,9H2,1H3,(H2,23,24,25,29).
What are the key properties of 1-[5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3-fluoro-4-methylphenyl)urea?
1-[5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3-fluoro-4-methylphenyl)urea has a molecular weight of 476.95 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3-fluoro-4-methylphenyl)urea is sourced from PubChem (CID 50802187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).