2-[2-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide

C16H14F2N4O3S2 — CID 42601207

IUPAC2-[2-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
SMILESCc1cc(NC(=O)C(C)SCC(=O)Nc2nc3c(F)cc(F)cc3s2)no1
InChIInChI=1S/C16H14F2N4O3S2/c1-7-3-12(22-25-7)19-15(24)8(2)26-6-13(23)20-16-21-14-10(18)4-9(17)5-11(14)27-16/h3-5,8H,6H2,1-2H3,(H,19,22,24)(H,20,21,23)
InChIKeyADTMHAYHICTHEB-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.57
Rot. Bonds6

About 2-[2-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide

2-[2-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide (PubChem CID 42601207) has the molecular formula C16H14F2N4O3S2 and a molecular weight of 412.44 g/mol. Its IUPAC name is 2-[2-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide.

Molecular Properties

Compound Name2-[2-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
PubChem CID42601207
Molecular FormulaC16H14F2N4O3S2
Molecular Weight412.44 g/mol
Exact Mass412.05
IUPAC Name2-[2-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
SMILESCc1cc(NC(=O)C(C)SCC(=O)Nc2nc3c(F)cc(F)cc3s2)no1
InChIInChI=1S/C16H14F2N4O3S2/c1-7-3-12(22-25-7)19-15(24)8(2)26-6-13(23)20-16-21-14-10(18)4-9(17)5-11(14)27-16/h3-5,8H,6H2,1-2H3,(H,19,22,24)(H,20,21,23)
InChIKeyADTMHAYHICTHEB-UHFFFAOYSA-N
XLogP3.57
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The IUPAC name of 2-[2-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide (CID 42601207) is 2-[2-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide.
What is the SMILES notation for 2-[2-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The canonical SMILES for 2-[2-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide is Cc1cc(NC(=O)C(C)SCC(=O)Nc2nc3c(F)cc(F)cc3s2)no1.
What is the InChIKey of 2-[2-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The InChIKey is ADTMHAYHICTHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N4O3S2/c1-7-3-12(22-25-7)19-15(24)8(2)26-6-13(23)20-16-21-14-10(18)4-9(17)5-11(14)27-16/h3-5,8H,6H2,1-2H3,(H,19,22,24)(H,20,21,23).
What are the key properties of 2-[2-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
2-[2-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide has a molecular weight of 412.44 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide is sourced from PubChem (CID 42601207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).