hydroxy-dimethyl-[2-[6-[4-(2-methylpropyl)phenyl]pyrrolo[2,1-b][1,3]thiazol-3-yl]acetyl]azanium

C20H25N2O2S+ — CID 88831760

IUPAChydroxy-dimethyl-[2-[6-[4-(2-methylpropyl)phenyl]pyrrolo[2,1-b][1,3]thiazol-3-yl]acetyl]azanium
SMILESCC(C)Cc1ccc(-c2cc3scc(CC(=O)[N+](C)(C)O)n3c2)cc1
InChIInChI=1S/C20H25N2O2S/c1-14(2)9-15-5-7-16(8-6-15)17-10-19-21(12-17)18(13-25-19)11-20(23)22(3,4)24/h5-8,10,12-14,24H,9,11H2,1-4H3/q+1
InChIKeyMOVYKTMKMUDWKV-UHFFFAOYSA-N
MW357.50 g/mol
LogP4.40
Rot. Bonds5

About hydroxy-dimethyl-[2-[6-[4-(2-methylpropyl)phenyl]pyrrolo[2,1-b][1,3]thiazol-3-yl]acetyl]azanium

hydroxy-dimethyl-[2-[6-[4-(2-methylpropyl)phenyl]pyrrolo[2,1-b][1,3]thiazol-3-yl]acetyl]azanium (PubChem CID 88831760) has the molecular formula C20H25N2O2S+ and a molecular weight of 357.50 g/mol. Its IUPAC name is hydroxy-dimethyl-[2-[6-[4-(2-methylpropyl)phenyl]pyrrolo[2,1-b][1,3]thiazol-3-yl]acetyl]azanium.

Molecular Properties

Compound Namehydroxy-dimethyl-[2-[6-[4-(2-methylpropyl)phenyl]pyrrolo[2,1-b][1,3]thiazol-3-yl]acetyl]azanium
PubChem CID88831760
Molecular FormulaC20H25N2O2S+
Molecular Weight357.50 g/mol
Exact Mass357.16
IUPAC Namehydroxy-dimethyl-[2-[6-[4-(2-methylpropyl)phenyl]pyrrolo[2,1-b][1,3]thiazol-3-yl]acetyl]azanium
SMILESCC(C)Cc1ccc(-c2cc3scc(CC(=O)[N+](C)(C)O)n3c2)cc1
InChIInChI=1S/C20H25N2O2S/c1-14(2)9-15-5-7-16(8-6-15)17-10-19-21(12-17)18(13-25-19)11-20(23)22(3,4)24/h5-8,10,12-14,24H,9,11H2,1-4H3/q+1
InChIKeyMOVYKTMKMUDWKV-UHFFFAOYSA-N
XLogP4.40
TPSA41.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze hydroxy-dimethyl-[2-[6-[4-(2-methylpropyl)phenyl]pyrrolo[2,1-b][1,3]thiazol-3-yl]acetyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

hydroxy-[2-(6-phenylpyrrolo[2,1-b][1,3]thiazol-3-yl)acetyl]-dipropylazanium
CID 88832445
3-[4-(2-methylpropyl)phenyl]imidazo[2,1-b][1,3]thiazole-6-carboxylic acid
CID 3918771
3-[4-(2-methylpropyl)phenyl]-5-(trifluoromethyl)benzoic acid
CID 172652344
2-fluoro-5-[4-(2-methylpropyl)phenyl]benzoic acid
CID 63423882
3,3-dimethyl-2-[4-[4-(2-methylpropyl)phenyl]phenyl]butanoic acid
CID 71065139
2-[6-[4-(2-methylpropyl)phenyl]imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid
CID 5105856
1-(4-methylphenyl)-3-[4-(2-methylpropyl)phenyl]propan-2-one
CID 159697261
2-[5-[2-methyl-5-(2-methylpropyl)phenyl]-2-oxo-1-pyridinyl]acetic acid
CID 176809254
1-methyl-N-(6-methyl-5-oxohepta-1,3-dien-2-yl)-4-[4-(2-methylpropyl)phenyl]pyrrole-2-carboxamide
CID 162051224
2-methyl-5-[4-(2-methylpropyl)phenyl]-1,3-thiazole-4-carboxylic acid
CID 106510621
5-[4-(2-methylpropyl)phenyl]-2-(trifluoromethyl)benzoic acid
CID 172652338
[2-methyl-4-[4-(2-methylpropyl)phenyl]phenyl]methanol
CID 172652299

Frequently Asked Questions

What is the IUPAC name of hydroxy-dimethyl-[2-[6-[4-(2-methylpropyl)phenyl]pyrrolo[2,1-b][1,3]thiazol-3-yl]acetyl]azanium?
The IUPAC name of hydroxy-dimethyl-[2-[6-[4-(2-methylpropyl)phenyl]pyrrolo[2,1-b][1,3]thiazol-3-yl]acetyl]azanium (CID 88831760) is hydroxy-dimethyl-[2-[6-[4-(2-methylpropyl)phenyl]pyrrolo[2,1-b][1,3]thiazol-3-yl]acetyl]azanium.
What is the SMILES notation for hydroxy-dimethyl-[2-[6-[4-(2-methylpropyl)phenyl]pyrrolo[2,1-b][1,3]thiazol-3-yl]acetyl]azanium?
The canonical SMILES for hydroxy-dimethyl-[2-[6-[4-(2-methylpropyl)phenyl]pyrrolo[2,1-b][1,3]thiazol-3-yl]acetyl]azanium is CC(C)Cc1ccc(-c2cc3scc(CC(=O)[N+](C)(C)O)n3c2)cc1.
What is the InChIKey of hydroxy-dimethyl-[2-[6-[4-(2-methylpropyl)phenyl]pyrrolo[2,1-b][1,3]thiazol-3-yl]acetyl]azanium?
The InChIKey is MOVYKTMKMUDWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N2O2S/c1-14(2)9-15-5-7-16(8-6-15)17-10-19-21(12-17)18(13-25-19)11-20(23)22(3,4)24/h5-8,10,12-14,24H,9,11H2,1-4H3/q+1.
What are the key properties of hydroxy-dimethyl-[2-[6-[4-(2-methylpropyl)phenyl]pyrrolo[2,1-b][1,3]thiazol-3-yl]acetyl]azanium?
hydroxy-dimethyl-[2-[6-[4-(2-methylpropyl)phenyl]pyrrolo[2,1-b][1,3]thiazol-3-yl]acetyl]azanium has a molecular weight of 357.50 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-dimethyl-[2-[6-[4-(2-methylpropyl)phenyl]pyrrolo[2,1-b][1,3]thiazol-3-yl]acetyl]azanium is sourced from PubChem (CID 88831760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).