[2-[[4-(6-chloroimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]sulfinyl]-4-nitrophenyl]methanol;hydrochloride

C17H12Cl2N4O4S2 — CID 45263480

IUPAC[2-[[4-(6-chloroimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]sulfinyl]-4-nitrophenyl]methanol;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(CO)c(S(=O)c2nc(-c3cnc4ccc(Cl)cn34)cs2)c1
InChIInChI=1S/C17H11ClN4O4S2.ClH/c18-11-2-4-16-19-6-14(21(16)7-11)13-9-27-17(20-13)28(26)15-5-12(22(24)25)3-1-10(15)8-23;/h1-7,9,23H,8H2;1H
InChIKeyUIRBAKVVPCSCPS-UHFFFAOYSA-N
MW471.35 g/mol
LogP4.10
Rot. Bonds5

About [2-[[4-(6-chloroimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]sulfinyl]-4-nitrophenyl]methanol;hydrochloride

[2-[[4-(6-chloroimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]sulfinyl]-4-nitrophenyl]methanol;hydrochloride (PubChem CID 45263480) has the molecular formula C17H12Cl2N4O4S2 and a molecular weight of 471.35 g/mol. Its IUPAC name is [2-[[4-(6-chloroimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]sulfinyl]-4-nitrophenyl]methanol;hydrochloride.

Molecular Properties

Compound Name[2-[[4-(6-chloroimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]sulfinyl]-4-nitrophenyl]methanol;hydrochloride
PubChem CID45263480
Molecular FormulaC17H12Cl2N4O4S2
Molecular Weight471.35 g/mol
Exact Mass469.97
IUPAC Name[2-[[4-(6-chloroimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]sulfinyl]-4-nitrophenyl]methanol;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(CO)c(S(=O)c2nc(-c3cnc4ccc(Cl)cn34)cs2)c1
InChIInChI=1S/C17H11ClN4O4S2.ClH/c18-11-2-4-16-19-6-14(21(16)7-11)13-9-27-17(20-13)28(26)15-5-12(22(24)25)3-1-10(15)8-23;/h1-7,9,23H,8H2;1H
InChIKeyUIRBAKVVPCSCPS-UHFFFAOYSA-N
XLogP4.10
TPSA110.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.35
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-(6-chloroimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]sulfinyl]-4-nitrophenyl]methanol;hydrochloride?
The IUPAC name of [2-[[4-(6-chloroimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]sulfinyl]-4-nitrophenyl]methanol;hydrochloride (CID 45263480) is [2-[[4-(6-chloroimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]sulfinyl]-4-nitrophenyl]methanol;hydrochloride.
What is the SMILES notation for [2-[[4-(6-chloroimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]sulfinyl]-4-nitrophenyl]methanol;hydrochloride?
The canonical SMILES for [2-[[4-(6-chloroimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]sulfinyl]-4-nitrophenyl]methanol;hydrochloride is Cl.O=[N+]([O-])c1ccc(CO)c(S(=O)c2nc(-c3cnc4ccc(Cl)cn34)cs2)c1.
What is the InChIKey of [2-[[4-(6-chloroimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]sulfinyl]-4-nitrophenyl]methanol;hydrochloride?
The InChIKey is UIRBAKVVPCSCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN4O4S2.ClH/c18-11-2-4-16-19-6-14(21(16)7-11)13-9-27-17(20-13)28(26)15-5-12(22(24)25)3-1-10(15)8-23;/h1-7,9,23H,8H2;1H.
What are the key properties of [2-[[4-(6-chloroimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]sulfinyl]-4-nitrophenyl]methanol;hydrochloride?
[2-[[4-(6-chloroimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]sulfinyl]-4-nitrophenyl]methanol;hydrochloride has a molecular weight of 471.35 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(6-chloroimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]sulfinyl]-4-nitrophenyl]methanol;hydrochloride is sourced from PubChem (CID 45263480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).