6-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one

C19H15ClFN5O4S — CID 130378461

IUPAC6-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
SMILESCOc1ccc(Nc2ncc(F)c(Nc3ccc4c(c3)NC(=O)CS4(=O)=O)n2)cc1Cl
InChIInChI=1S/C19H15ClFN5O4S/c1-30-15-4-2-10(6-12(15)20)24-19-22-8-13(21)18(26-19)23-11-3-5-16-14(7-11)25-17(27)9-31(16,28)29/h2-8H,9H2,1H3,(H,25,27)(H2,22,23,24,26)
InChIKeyCPZYZDICWDRLBT-UHFFFAOYSA-N
MW463.88 g/mol
LogP3.49
Rot. Bonds5

About 6-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one

6-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one (PubChem CID 130378461) has the molecular formula C19H15ClFN5O4S and a molecular weight of 463.88 g/mol. Its IUPAC name is 6-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
PubChem CID130378461
Molecular FormulaC19H15ClFN5O4S
Molecular Weight463.88 g/mol
Exact Mass463.05
IUPAC Name6-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
SMILESCOc1ccc(Nc2ncc(F)c(Nc3ccc4c(c3)NC(=O)CS4(=O)=O)n2)cc1Cl
InChIInChI=1S/C19H15ClFN5O4S/c1-30-15-4-2-10(6-12(15)20)24-19-22-8-13(21)18(26-19)23-11-3-5-16-14(7-11)25-17(27)9-31(16,28)29/h2-8H,9H2,1H3,(H,25,27)(H2,22,23,24,26)
InChIKeyCPZYZDICWDRLBT-UHFFFAOYSA-N
XLogP3.49
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.88
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one?
The IUPAC name of 6-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one (CID 130378461) is 6-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one.
What is the SMILES notation for 6-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one?
The canonical SMILES for 6-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one is COc1ccc(Nc2ncc(F)c(Nc3ccc4c(c3)NC(=O)CS4(=O)=O)n2)cc1Cl.
What is the InChIKey of 6-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one?
The InChIKey is CPZYZDICWDRLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN5O4S/c1-30-15-4-2-10(6-12(15)20)24-19-22-8-13(21)18(26-19)23-11-3-5-16-14(7-11)25-17(27)9-31(16,28)29/h2-8H,9H2,1H3,(H,25,27)(H2,22,23,24,26).
What are the key properties of 6-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one?
6-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one has a molecular weight of 463.88 g/mol, XLogP of 3.49, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one is sourced from PubChem (CID 130378461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).