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

C20H25N2O3S+ — CID 88831172

IUPAChydroxy-dimethyl-[2-[6-[3-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolo[2,1-b][1,3]thiazol-3-yl]acetyl]azanium
SMILESCC(C)(C)Oc1cccc(-c2cc3scc(CC(=O)[N+](C)(C)O)n3c2)c1
InChIInChI=1S/C20H25N2O3S/c1-20(2,3)25-17-8-6-7-14(9-17)15-10-18-21(12-15)16(13-26-18)11-19(23)22(4,5)24/h6-10,12-13,24H,11H2,1-5H3/q+1
InChIKeyHDNSTZAAKHUEJT-UHFFFAOYSA-N
MW373.50 g/mol
LogP4.38
Rot. Bonds4

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

hydroxy-dimethyl-[2-[6-[3-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolo[2,1-b][1,3]thiazol-3-yl]acetyl]azanium (PubChem CID 88831172) has the molecular formula C20H25N2O3S+ and a molecular weight of 373.50 g/mol. Its IUPAC name is hydroxy-dimethyl-[2-[6-[3-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolo[2,1-b][1,3]thiazol-3-yl]acetyl]azanium.

Molecular Properties

Compound Namehydroxy-dimethyl-[2-[6-[3-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolo[2,1-b][1,3]thiazol-3-yl]acetyl]azanium
PubChem CID88831172
Molecular FormulaC20H25N2O3S+
Molecular Weight373.50 g/mol
Exact Mass373.16
IUPAC Namehydroxy-dimethyl-[2-[6-[3-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolo[2,1-b][1,3]thiazol-3-yl]acetyl]azanium
SMILESCC(C)(C)Oc1cccc(-c2cc3scc(CC(=O)[N+](C)(C)O)n3c2)c1
InChIInChI=1S/C20H25N2O3S/c1-20(2,3)25-17-8-6-7-14(9-17)15-10-18-21(12-15)16(13-26-18)11-19(23)22(4,5)24/h6-10,12-13,24H,11H2,1-5H3/q+1
InChIKeyHDNSTZAAKHUEJT-UHFFFAOYSA-N
XLogP4.38
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of hydroxy-dimethyl-[2-[6-[3-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolo[2,1-b][1,3]thiazol-3-yl]acetyl]azanium?
The IUPAC name of hydroxy-dimethyl-[2-[6-[3-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolo[2,1-b][1,3]thiazol-3-yl]acetyl]azanium (CID 88831172) is hydroxy-dimethyl-[2-[6-[3-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolo[2,1-b][1,3]thiazol-3-yl]acetyl]azanium.
What is the SMILES notation for hydroxy-dimethyl-[2-[6-[3-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolo[2,1-b][1,3]thiazol-3-yl]acetyl]azanium?
The canonical SMILES for hydroxy-dimethyl-[2-[6-[3-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolo[2,1-b][1,3]thiazol-3-yl]acetyl]azanium is CC(C)(C)Oc1cccc(-c2cc3scc(CC(=O)[N+](C)(C)O)n3c2)c1.
What is the InChIKey of hydroxy-dimethyl-[2-[6-[3-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolo[2,1-b][1,3]thiazol-3-yl]acetyl]azanium?
The InChIKey is HDNSTZAAKHUEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N2O3S/c1-20(2,3)25-17-8-6-7-14(9-17)15-10-18-21(12-15)16(13-26-18)11-19(23)22(4,5)24/h6-10,12-13,24H,11H2,1-5H3/q+1.
What are the key properties of hydroxy-dimethyl-[2-[6-[3-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolo[2,1-b][1,3]thiazol-3-yl]acetyl]azanium?
hydroxy-dimethyl-[2-[6-[3-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolo[2,1-b][1,3]thiazol-3-yl]acetyl]azanium has a molecular weight of 373.50 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-dimethyl-[2-[6-[3-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolo[2,1-b][1,3]thiazol-3-yl]acetyl]azanium is sourced from PubChem (CID 88831172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).