N-[3-[(6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluorobenzoyl]carbamoyl fluoride

C15H7ClF3N3O3S — CID 118069617

IUPACN-[3-[(6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluorobenzoyl]carbamoyl fluoride
SMILESO=C(F)NC(=O)c1c(F)ccc(OCc2nc3cc(Cl)cnc3s2)c1F
InChIInChI=1S/C15H7ClF3N3O3S/c16-6-3-8-14(20-4-6)26-10(21-8)5-25-9-2-1-7(17)11(12(9)18)13(23)22-15(19)24/h1-4H,5H2,(H,22,23,24)
InChIKeyNRNRFSOQHUBIHA-UHFFFAOYSA-N
MW401.75 g/mol
LogP4.02
Rot. Bonds4

About N-[3-[(6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluorobenzoyl]carbamoyl fluoride

N-[3-[(6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluorobenzoyl]carbamoyl fluoride (PubChem CID 118069617) has the molecular formula C15H7ClF3N3O3S and a molecular weight of 401.75 g/mol. Its IUPAC name is N-[3-[(6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluorobenzoyl]carbamoyl fluoride.

Molecular Properties

Compound NameN-[3-[(6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluorobenzoyl]carbamoyl fluoride
PubChem CID118069617
Molecular FormulaC15H7ClF3N3O3S
Molecular Weight401.75 g/mol
Exact Mass400.98
IUPAC NameN-[3-[(6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluorobenzoyl]carbamoyl fluoride
SMILESO=C(F)NC(=O)c1c(F)ccc(OCc2nc3cc(Cl)cnc3s2)c1F
InChIInChI=1S/C15H7ClF3N3O3S/c16-6-3-8-14(20-4-6)26-10(21-8)5-25-9-2-1-7(17)11(12(9)18)13(23)22-15(19)24/h1-4H,5H2,(H,22,23,24)
InChIKeyNRNRFSOQHUBIHA-UHFFFAOYSA-N
XLogP4.02
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.75
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluorobenzoyl]carbamoyl fluoride?
The IUPAC name of N-[3-[(6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluorobenzoyl]carbamoyl fluoride (CID 118069617) is N-[3-[(6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluorobenzoyl]carbamoyl fluoride.
What is the SMILES notation for N-[3-[(6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluorobenzoyl]carbamoyl fluoride?
The canonical SMILES for N-[3-[(6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluorobenzoyl]carbamoyl fluoride is O=C(F)NC(=O)c1c(F)ccc(OCc2nc3cc(Cl)cnc3s2)c1F.
What is the InChIKey of N-[3-[(6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluorobenzoyl]carbamoyl fluoride?
The InChIKey is NRNRFSOQHUBIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7ClF3N3O3S/c16-6-3-8-14(20-4-6)26-10(21-8)5-25-9-2-1-7(17)11(12(9)18)13(23)22-15(19)24/h1-4H,5H2,(H,22,23,24).
What are the key properties of N-[3-[(6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluorobenzoyl]carbamoyl fluoride?
N-[3-[(6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluorobenzoyl]carbamoyl fluoride has a molecular weight of 401.75 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluorobenzoyl]carbamoyl fluoride is sourced from PubChem (CID 118069617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).