2-[[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]methyl]-3-phenylpropanoic acid

C18H22N2O4S — CID 119233379

IUPAC2-[[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]methyl]-3-phenylpropanoic acid
SMILESCC12CCC(=O)N1C(C(=O)NCC(Cc1ccccc1)C(=O)O)CS2
InChIInChI=1S/C18H22N2O4S/c1-18-8-7-15(21)20(18)14(11-25-18)16(22)19-10-13(17(23)24)9-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3,(H,19,22)(H,23,24)
InChIKeyRXGYDSYTYQEDHL-UHFFFAOYSA-N
MW362.45 g/mol
LogP1.50
Rot. Bonds6

About 2-[[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]methyl]-3-phenylpropanoic acid

2-[[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]methyl]-3-phenylpropanoic acid (PubChem CID 119233379) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is 2-[[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]methyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]methyl]-3-phenylpropanoic acid
PubChem CID119233379
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name2-[[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]methyl]-3-phenylpropanoic acid
SMILESCC12CCC(=O)N1C(C(=O)NCC(Cc1ccccc1)C(=O)O)CS2
InChIInChI=1S/C18H22N2O4S/c1-18-8-7-15(21)20(18)14(11-25-18)16(22)19-10-13(17(23)24)9-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3,(H,19,22)(H,23,24)
InChIKeyRXGYDSYTYQEDHL-UHFFFAOYSA-N
XLogP1.50
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119242766
(3R,7aR)-7a-methyl-5-oxo-N-(2-phenylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 26865707
N-(1,2-diphenylethyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 43022082
N-(2-hydroxypropyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 43392746
(3R,7aS)-7a-methyl-5-oxo-N-[(2R)-4-phenylbutan-2-yl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 31462570
7a-methyl-N-[(2-methylphenyl)methyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 43024937
(3R,7aS)-7a-methyl-5-oxo-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 35213960
4-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]-3-methoxybutanoic acid
CID 103153220
(3R,7aS)-7a-methyl-5-oxo-N-propyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 94330442
7a-methyl-5-oxo-N-(4-phenylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 51155666
7a-methyl-5-oxo-N-[(2-phenylmethoxy-4-pyridinyl)methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 47035862
N-[2-(2-hydroxyethyl)pentyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 103773029

Frequently Asked Questions

What is the IUPAC name of 2-[[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]methyl]-3-phenylpropanoic acid?
The IUPAC name of 2-[[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]methyl]-3-phenylpropanoic acid (CID 119233379) is 2-[[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]methyl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]methyl]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]methyl]-3-phenylpropanoic acid is CC12CCC(=O)N1C(C(=O)NCC(Cc1ccccc1)C(=O)O)CS2.
What is the InChIKey of 2-[[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]methyl]-3-phenylpropanoic acid?
The InChIKey is RXGYDSYTYQEDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-18-8-7-15(21)20(18)14(11-25-18)16(22)19-10-13(17(23)24)9-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3,(H,19,22)(H,23,24).
What are the key properties of 2-[[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]methyl]-3-phenylpropanoic acid?
2-[[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]methyl]-3-phenylpropanoic acid has a molecular weight of 362.45 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]methyl]-3-phenylpropanoic acid is sourced from PubChem (CID 119233379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).