N-(4-bromo-2-chlorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

C14H14BrClN2O2S — CID 17422864

IUPACN-(4-bromo-2-chlorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCC12CCC(=O)N1C(C(=O)Nc1ccc(Br)cc1Cl)CS2
InChIInChI=1S/C14H14BrClN2O2S/c1-14-5-4-12(19)18(14)11(7-21-14)13(20)17-10-3-2-8(15)6-9(10)16/h2-3,6,11H,4-5,7H2,1H3,(H,17,20)
InChIKeyWJTKEHYZGSKQEX-UHFFFAOYSA-N
MW389.70 g/mol
LogP3.49
Rot. Bonds2

About N-(4-bromo-2-chlorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

N-(4-bromo-2-chlorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 17422864) has the molecular formula C14H14BrClN2O2S and a molecular weight of 389.70 g/mol. Its IUPAC name is N-(4-bromo-2-chlorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-chlorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID17422864
Molecular FormulaC14H14BrClN2O2S
Molecular Weight389.70 g/mol
Exact Mass387.96
IUPAC NameN-(4-bromo-2-chlorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCC12CCC(=O)N1C(C(=O)Nc1ccc(Br)cc1Cl)CS2
InChIInChI=1S/C14H14BrClN2O2S/c1-14-5-4-12(19)18(14)11(7-21-14)13(20)17-10-3-2-8(15)6-9(10)16/h2-3,6,11H,4-5,7H2,1H3,(H,17,20)
InChIKeyWJTKEHYZGSKQEX-UHFFFAOYSA-N
XLogP3.49
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.70
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-chlorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of N-(4-bromo-2-chlorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 17422864) is N-(4-bromo-2-chlorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for N-(4-bromo-2-chlorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for N-(4-bromo-2-chlorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is CC12CCC(=O)N1C(C(=O)Nc1ccc(Br)cc1Cl)CS2.
What is the InChIKey of N-(4-bromo-2-chlorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is WJTKEHYZGSKQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClN2O2S/c1-14-5-4-12(19)18(14)11(7-21-14)13(20)17-10-3-2-8(15)6-9(10)16/h2-3,6,11H,4-5,7H2,1H3,(H,17,20).
What are the key properties of N-(4-bromo-2-chlorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
N-(4-bromo-2-chlorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 389.70 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-chlorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 17422864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).