methyl 2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate

C13H10F2N2O3S2 — CID 18103762

IUPACmethyl 2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NC(=O)CSc2ccc(F)c(F)c2)s1
InChIInChI=1S/C13H10F2N2O3S2/c1-20-12(19)10-5-16-13(22-10)17-11(18)6-21-7-2-3-8(14)9(15)4-7/h2-5H,6H2,1H3,(H,16,17,18)
InChIKeyYGBAWXUQKOMBFS-UHFFFAOYSA-N
MW344.36 g/mol
LogP2.94
Rot. Bonds5

About methyl 2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate

methyl 2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 18103762) has the molecular formula C13H10F2N2O3S2 and a molecular weight of 344.36 g/mol. Its IUPAC name is methyl 2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID18103762
Molecular FormulaC13H10F2N2O3S2
Molecular Weight344.36 g/mol
Exact Mass344.01
IUPAC Namemethyl 2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NC(=O)CSc2ccc(F)c(F)c2)s1
InChIInChI=1S/C13H10F2N2O3S2/c1-20-12(19)10-5-16-13(22-10)17-11(18)6-21-7-2-3-8(14)9(15)4-7/h2-5H,6H2,1H3,(H,16,17,18)
InChIKeyYGBAWXUQKOMBFS-UHFFFAOYSA-N
XLogP2.94
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate
CID 18103641
methyl 2-[(3,4-difluorobenzoyl)amino]-1,3-thiazole-5-carboxylate
CID 18103744
2-(3,4-difluorophenyl)sulfanyl-N-(5-methyl-2-pyridinyl)acetamide
CID 47126211
methyl 2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
CID 18103683
methyl 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-1,3-thiazole-5-carboxylate
CID 18103661
2-(3,4-difluorophenyl)sulfanyl-N-methylacetamide
CID 60665693
methyl 2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-1,3-thiazole-5-carboxylate
CID 18103685
methyl 2-[[2-(4-methylphenyl)acetyl]amino]-1,3-thiazole-5-carboxylate
CID 18103773
methyl 2-[(2-chloro-5-methylsulfanylbenzoyl)amino]-1,3-thiazole-5-carboxylate
CID 18103591
methyl 2-(2,4,5-trifluoroanilino)-1,3-thiazole-5-carboxylate
CID 80571341
methyl 2-(5-chloro-2-fluoroanilino)-1,3-thiazole-5-carboxylate
CID 80572347
methyl 2-[(4-chlorobenzoyl)amino]-1,3-thiazole-5-carboxylate
CID 18103549

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate (CID 18103762) is methyl 2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(NC(=O)CSc2ccc(F)c(F)c2)s1.
What is the InChIKey of methyl 2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is YGBAWXUQKOMBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N2O3S2/c1-20-12(19)10-5-16-13(22-10)17-11(18)6-21-7-2-3-8(14)9(15)4-7/h2-5H,6H2,1H3,(H,16,17,18).
What are the key properties of methyl 2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate?
methyl 2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 344.36 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 18103762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).