[4-chloro-2-fluoro-5-[[2-(propanoylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]carbamic acid

C16H12ClFN4O4S — CID 87446414

IUPAC[4-chloro-2-fluoro-5-[[2-(propanoylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]carbamic acid
SMILESCCC(=O)Nc1nc2ccc(Oc3cc(NC(=O)O)c(F)cc3Cl)nc2s1
InChIInChI=1S/C16H12ClFN4O4S/c1-2-12(23)21-15-19-9-3-4-13(22-14(9)27-15)26-11-6-10(20-16(24)25)8(18)5-7(11)17/h3-6,20H,2H2,1H3,(H,24,25)(H,19,21,23)
InChIKeyWRSUNJIUDXQVBP-UHFFFAOYSA-N
MW410.81 g/mol
LogP4.71
Rot. Bonds5

About [4-chloro-2-fluoro-5-[[2-(propanoylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]carbamic acid

[4-chloro-2-fluoro-5-[[2-(propanoylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]carbamic acid (PubChem CID 87446414) has the molecular formula C16H12ClFN4O4S and a molecular weight of 410.81 g/mol. Its IUPAC name is [4-chloro-2-fluoro-5-[[2-(propanoylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]carbamic acid.

Molecular Properties

Compound Name[4-chloro-2-fluoro-5-[[2-(propanoylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]carbamic acid
PubChem CID87446414
Molecular FormulaC16H12ClFN4O4S
Molecular Weight410.81 g/mol
Exact Mass410.03
IUPAC Name[4-chloro-2-fluoro-5-[[2-(propanoylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]carbamic acid
SMILESCCC(=O)Nc1nc2ccc(Oc3cc(NC(=O)O)c(F)cc3Cl)nc2s1
InChIInChI=1S/C16H12ClFN4O4S/c1-2-12(23)21-15-19-9-3-4-13(22-14(9)27-15)26-11-6-10(20-16(24)25)8(18)5-7(11)17/h3-6,20H,2H2,1H3,(H,24,25)(H,19,21,23)
InChIKeyWRSUNJIUDXQVBP-UHFFFAOYSA-N
XLogP4.71
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.81
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(5-amino-2-chloro-4-fluorophenoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]propanamide
CID 86646047
N-[5-(5-amino-2-chloro-4-fluorophenoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide
CID 86646044
N-[4-chloro-5-[[2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-2-fluorophenyl]-3-(2-cyanopropan-2-yl)benzamide
CID 59506915
tert-butyl N-[5-[(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]-2,4-difluorophenyl]carbamate
CID 91433615
[5-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)amino]-4-chloro-2-fluorophenyl]carbamic acid
CID 87446826
N-[5-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-2-fluoro-4-iodophenyl]-2-fluoro-3-(trifluoromethyl)benzamide
CID 89032922
N-[5-(4-chloro-2-fluoroanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-methylbut-3-enamide
CID 11639442
tert-butyl N-[5-[(2-amino-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]-2,4-difluorophenyl]carbamate
CID 90861006
N-[5-[4-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide
CID 46219901
N-[3-[[2-[(2-chloroacetyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-ethylphenyl]-3-(2-cyanopropan-2-yl)benzamide
CID 86646004
N-[4-(3,4-difluorophenyl)-5-methyl-1,3-thiazol-2-yl]propanamide
CID 24648632
2-chloro-N-[3-[[2-[(2-chloroacetyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide
CID 87445766

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-fluoro-5-[[2-(propanoylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]carbamic acid?
The IUPAC name of [4-chloro-2-fluoro-5-[[2-(propanoylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]carbamic acid (CID 87446414) is [4-chloro-2-fluoro-5-[[2-(propanoylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]carbamic acid.
What is the SMILES notation for [4-chloro-2-fluoro-5-[[2-(propanoylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]carbamic acid?
The canonical SMILES for [4-chloro-2-fluoro-5-[[2-(propanoylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]carbamic acid is CCC(=O)Nc1nc2ccc(Oc3cc(NC(=O)O)c(F)cc3Cl)nc2s1.
What is the InChIKey of [4-chloro-2-fluoro-5-[[2-(propanoylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]carbamic acid?
The InChIKey is WRSUNJIUDXQVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN4O4S/c1-2-12(23)21-15-19-9-3-4-13(22-14(9)27-15)26-11-6-10(20-16(24)25)8(18)5-7(11)17/h3-6,20H,2H2,1H3,(H,24,25)(H,19,21,23).
What are the key properties of [4-chloro-2-fluoro-5-[[2-(propanoylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]carbamic acid?
[4-chloro-2-fluoro-5-[[2-(propanoylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]carbamic acid has a molecular weight of 410.81 g/mol, XLogP of 4.71, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-fluoro-5-[[2-(propanoylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]carbamic acid is sourced from PubChem (CID 87446414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).