N-(2-bromoprop-2-enyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

C11H15BrN2O2S — CID 115594429

IUPACN-(2-bromoprop-2-enyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESC=C(Br)CNC(=O)C1CSC2(C)CCC(=O)N12
InChIInChI=1S/C11H15BrN2O2S/c1-7(12)5-13-10(16)8-6-17-11(2)4-3-9(15)14(8)11/h8H,1,3-6H2,2H3,(H,13,16)
InChIKeyWACKWLPQAKNISR-UHFFFAOYSA-N
MW319.22 g/mol
LogP1.47
Rot. Bonds3

About N-(2-bromoprop-2-enyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

N-(2-bromoprop-2-enyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 115594429) has the molecular formula C11H15BrN2O2S and a molecular weight of 319.22 g/mol. Its IUPAC name is N-(2-bromoprop-2-enyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-bromoprop-2-enyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID115594429
Molecular FormulaC11H15BrN2O2S
Molecular Weight319.22 g/mol
Exact Mass318.00
IUPAC NameN-(2-bromoprop-2-enyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESC=C(Br)CNC(=O)C1CSC2(C)CCC(=O)N12
InChIInChI=1S/C11H15BrN2O2S/c1-7(12)5-13-10(16)8-6-17-11(2)4-3-9(15)14(8)11/h8H,1,3-6H2,2H3,(H,13,16)
InChIKeyWACKWLPQAKNISR-UHFFFAOYSA-N
XLogP1.47
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,7aS)-7a-methyl-5-oxo-N-propyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 94330442
N-[(3-hydroxycyclobutyl)methyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 66005554
N-(2-hydroxypropyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 43392746
N-(cyclobutylmethyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 71896465
(3S,7aR)-N-[2-(cyclohexylamino)-2-oxoethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 94821535
N-[2-(ethylamino)ethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 119505907
N-(2,2-difluoro-3-hydroxypropyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 104858111
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 115362376
N-(6-hydroxyhexyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 103918889
N-[(1-ethylcyclobutyl)methyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 71923036
(3S,7aR)-7a-methyl-5-oxo-N-propan-2-yl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 94334881
N-methoxy-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 60716851

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoprop-2-enyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of N-(2-bromoprop-2-enyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 115594429) is N-(2-bromoprop-2-enyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for N-(2-bromoprop-2-enyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for N-(2-bromoprop-2-enyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is C=C(Br)CNC(=O)C1CSC2(C)CCC(=O)N12.
What is the InChIKey of N-(2-bromoprop-2-enyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is WACKWLPQAKNISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O2S/c1-7(12)5-13-10(16)8-6-17-11(2)4-3-9(15)14(8)11/h8H,1,3-6H2,2H3,(H,13,16).
What are the key properties of N-(2-bromoprop-2-enyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
N-(2-bromoprop-2-enyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 319.22 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoprop-2-enyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 115594429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).