(3-bromo-2-fluorophenyl)methyl 2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-4-yl]acetate

C16H14BrFN2O3S — CID 146023918

IUPAC(3-bromo-2-fluorophenyl)methyl 2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-4-yl]acetate
SMILESO=C(Cc1csc(NC(=O)C2CC2)n1)OCc1cccc(Br)c1F
InChIInChI=1S/C16H14BrFN2O3S/c17-12-3-1-2-10(14(12)18)7-23-13(21)6-11-8-24-16(19-11)20-15(22)9-4-5-9/h1-3,8-9H,4-7H2,(H,19,20,22)
InChIKeyNYBCNDQKRXJOKE-UHFFFAOYSA-N
MW413.27 g/mol
LogP3.68
Rot. Bonds6

About (3-bromo-2-fluorophenyl)methyl 2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-4-yl]acetate

(3-bromo-2-fluorophenyl)methyl 2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-4-yl]acetate (PubChem CID 146023918) has the molecular formula C16H14BrFN2O3S and a molecular weight of 413.27 g/mol. Its IUPAC name is (3-bromo-2-fluorophenyl)methyl 2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name(3-bromo-2-fluorophenyl)methyl 2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-4-yl]acetate
PubChem CID146023918
Molecular FormulaC16H14BrFN2O3S
Molecular Weight413.27 g/mol
Exact Mass411.99
IUPAC Name(3-bromo-2-fluorophenyl)methyl 2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-4-yl]acetate
SMILESO=C(Cc1csc(NC(=O)C2CC2)n1)OCc1cccc(Br)c1F
InChIInChI=1S/C16H14BrFN2O3S/c17-12-3-1-2-10(14(12)18)7-23-13(21)6-11-8-24-16(19-11)20-15(22)9-4-5-9/h1-3,8-9H,4-7H2,(H,19,20,22)
InChIKeyNYBCNDQKRXJOKE-UHFFFAOYSA-N
XLogP3.68
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.27
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-bromo-2-fluorophenyl)methyl 2-[2-(ethoxycarbonylamino)-1,3-thiazol-4-yl]acetate
CID 146023919
ethyl 2-[2-(cyclopentanecarbonylamino)-1,3-thiazol-4-yl]acetate
CID 43405484
N-[4-[2-[(5-bromonaphthalen-2-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 146021995
ethyl 2-[2-[(4-tert-butylcyclohexanecarbonyl)amino]-1,3-thiazol-4-yl]acetate
CID 46510209
ethyl 2-[2-(piperidine-4-carbonylamino)-1,3-thiazol-4-yl]acetate;hydrochloride
CID 119262721
ethyl 2-[2-[(2,3-difluorobenzoyl)amino]-1,3-thiazol-4-yl]acetate
CID 60620680
methyl 2-[2-(cyclopent-3-ene-1-carbonylamino)-1,3-thiazol-4-yl]acetate
CID 64766673
N-[4-[2-(cycloheptylamino)-2-oxoethyl]-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 41228156
ethyl 2-[2-[[2-(2-fluorophenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 51185483
tert-butyl 4-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate
CID 46524628
N-[4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 18568275
methyl 2-[2-(bicyclo[3.1.0]hexane-6-carbonylamino)-1,3-thiazol-4-yl]acetate
CID 79600201

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-fluorophenyl)methyl 2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-4-yl]acetate?
The IUPAC name of (3-bromo-2-fluorophenyl)methyl 2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-4-yl]acetate (CID 146023918) is (3-bromo-2-fluorophenyl)methyl 2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for (3-bromo-2-fluorophenyl)methyl 2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for (3-bromo-2-fluorophenyl)methyl 2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-4-yl]acetate is O=C(Cc1csc(NC(=O)C2CC2)n1)OCc1cccc(Br)c1F.
What is the InChIKey of (3-bromo-2-fluorophenyl)methyl 2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-4-yl]acetate?
The InChIKey is NYBCNDQKRXJOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN2O3S/c17-12-3-1-2-10(14(12)18)7-23-13(21)6-11-8-24-16(19-11)20-15(22)9-4-5-9/h1-3,8-9H,4-7H2,(H,19,20,22).
What are the key properties of (3-bromo-2-fluorophenyl)methyl 2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-4-yl]acetate?
(3-bromo-2-fluorophenyl)methyl 2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-4-yl]acetate has a molecular weight of 413.27 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-fluorophenyl)methyl 2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 146023918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).