[5-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)amino]-4-chloro-2-fluorophenyl]carbamic acid

C14H10ClFN6O3S — CID 87446826

IUPAC[5-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)amino]-4-chloro-2-fluorophenyl]carbamic acid
SMILESCC(=O)Nc1nc2cnc(Nc3cc(NC(=O)O)c(F)cc3Cl)nc2s1
InChIInChI=1S/C14H10ClFN6O3S/c1-5(23)18-13-20-10-4-17-12(22-11(10)26-13)19-8-3-9(21-14(24)25)7(16)2-6(8)15/h2-4,21H,1H3,(H,24,25)(H,17,19,22)(H,18,20,23)
InChIKeyCZGXPSNBDAAHQJ-UHFFFAOYSA-N
MW396.79 g/mol
LogP3.67
Rot. Bonds4

About [5-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)amino]-4-chloro-2-fluorophenyl]carbamic acid

[5-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)amino]-4-chloro-2-fluorophenyl]carbamic acid (PubChem CID 87446826) has the molecular formula C14H10ClFN6O3S and a molecular weight of 396.79 g/mol. Its IUPAC name is [5-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)amino]-4-chloro-2-fluorophenyl]carbamic acid.

Molecular Properties

Compound Name[5-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)amino]-4-chloro-2-fluorophenyl]carbamic acid
PubChem CID87446826
Molecular FormulaC14H10ClFN6O3S
Molecular Weight396.79 g/mol
Exact Mass396.02
IUPAC Name[5-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)amino]-4-chloro-2-fluorophenyl]carbamic acid
SMILESCC(=O)Nc1nc2cnc(Nc3cc(NC(=O)O)c(F)cc3Cl)nc2s1
InChIInChI=1S/C14H10ClFN6O3S/c1-5(23)18-13-20-10-4-17-12(22-11(10)26-13)19-8-3-9(21-14(24)25)7(16)2-6(8)15/h2-4,21H,1H3,(H,24,25)(H,17,19,22)(H,18,20,23)
InChIKeyCZGXPSNBDAAHQJ-UHFFFAOYSA-N
XLogP3.67
TPSA129.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.79
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-chloro-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)acetamide
CID 58357227
(5-chloro-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamic acid
CID 123964903
[4-chloro-2-fluoro-5-[[2-(propanoylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]carbamic acid
CID 87446414
[5-(dimethylamino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]carbamic acid
CID 123884050
N-[5-[4-(oxolan-3-yl)anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]acetamide
CID 167755754
N-[6-(3-chloro-4-fluorophenyl)-1,3-benzothiazol-2-yl]acetamide
CID 132578588
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-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]-2,4-difluorophenyl]carbamate
CID 91433615
(2,4,5-trifluorophenyl)carbamic acid
CID 89413895
N-(4-acetamido-2,5-difluorophenyl)acetamide
CID 176892585
N-[5-(2-phenylpropylsulfanyl)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]acetamide
CID 166339367
1-N-(2,5-difluoro-4-methylphenyl)-1-N'-(5-methyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)ethene-1,1-diamine
CID 153362567

Frequently Asked Questions

What is the IUPAC name of [5-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)amino]-4-chloro-2-fluorophenyl]carbamic acid?
The IUPAC name of [5-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)amino]-4-chloro-2-fluorophenyl]carbamic acid (CID 87446826) is [5-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)amino]-4-chloro-2-fluorophenyl]carbamic acid.
What is the SMILES notation for [5-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)amino]-4-chloro-2-fluorophenyl]carbamic acid?
The canonical SMILES for [5-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)amino]-4-chloro-2-fluorophenyl]carbamic acid is CC(=O)Nc1nc2cnc(Nc3cc(NC(=O)O)c(F)cc3Cl)nc2s1.
What is the InChIKey of [5-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)amino]-4-chloro-2-fluorophenyl]carbamic acid?
The InChIKey is CZGXPSNBDAAHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN6O3S/c1-5(23)18-13-20-10-4-17-12(22-11(10)26-13)19-8-3-9(21-14(24)25)7(16)2-6(8)15/h2-4,21H,1H3,(H,24,25)(H,17,19,22)(H,18,20,23).
What are the key properties of [5-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)amino]-4-chloro-2-fluorophenyl]carbamic acid?
[5-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)amino]-4-chloro-2-fluorophenyl]carbamic acid has a molecular weight of 396.79 g/mol, XLogP of 3.67, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)amino]-4-chloro-2-fluorophenyl]carbamic acid is sourced from PubChem (CID 87446826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).