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

C15H14BrN3O2S3 — CID 42889168

IUPACN-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCC12CCC(=O)N1C(C(=O)Nc1nc(-c3ccc(Br)s3)cs1)CS2
InChIInChI=1S/C15H14BrN3O2S3/c1-15-5-4-12(20)19(15)9(7-23-15)13(21)18-14-17-8(6-22-14)10-2-3-11(16)24-10/h2-3,6,9H,4-5,7H2,1H3,(H,17,18,21)
InChIKeyCUDVVTPNDZGBLV-UHFFFAOYSA-N
MW444.40 g/mol
LogP4.03
Rot. Bonds3

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

N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 42889168) has the molecular formula C15H14BrN3O2S3 and a molecular weight of 444.40 g/mol. Its IUPAC name is N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID42889168
Molecular FormulaC15H14BrN3O2S3
Molecular Weight444.40 g/mol
Exact Mass442.94
IUPAC NameN-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCC12CCC(=O)N1C(C(=O)Nc1nc(-c3ccc(Br)s3)cs1)CS2
InChIInChI=1S/C15H14BrN3O2S3/c1-15-5-4-12(20)19(15)9(7-23-15)13(21)18-14-17-8(6-22-14)10-2-3-11(16)24-10/h2-3,6,9H,4-5,7H2,1H3,(H,17,18,21)
InChIKeyCUDVVTPNDZGBLV-UHFFFAOYSA-N
XLogP4.03
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.40
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide with MolForge

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Related Compounds

(3R,7aS)-7a-methyl-N-(4-methyl-1,3-thiazol-2-yl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 41291428
(3R,7aS)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 8780710
(3S,7aR)-7a-methyl-5-oxo-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 8780782
(3S,7aS)-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 7872576
(3S,7aR)-N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 30824013
7a-methyl-5-oxo-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 86982820
(3R,7aS)-7a-methyl-5-oxo-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 8918204
(3S,7aS)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 39964940
(3R,7aR)-N-(3,5-dimethylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 9097116
N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 55505695
7a-methyl-N-naphthalen-2-yl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 78776661
7a-methyl-5-oxo-N-(1-pyridin-4-ylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 78775666

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 42889168) is N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-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-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is CC12CCC(=O)N1C(C(=O)Nc1nc(-c3ccc(Br)s3)cs1)CS2.
What is the InChIKey of N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is CUDVVTPNDZGBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O2S3/c1-15-5-4-12(20)19(15)9(7-23-15)13(21)18-14-17-8(6-22-14)10-2-3-11(16)24-10/h2-3,6,9H,4-5,7H2,1H3,(H,17,18,21).
What are the key properties of N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 444.40 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 42889168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).