bis((4-nitrophenyl) 1,3-thiazol-5-ylmethyl carbonate);hydrochloride

C22H17ClN4O10S2 — CID 159687066

IUPACbis((4-nitrophenyl) 1,3-thiazol-5-ylmethyl carbonate);hydrochloride
SMILESCl.O=C(OCc1cncs1)Oc1ccc([N+](=O)[O-])cc1.O=C(OCc1cncs1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/2C11H8N2O5S.ClH/c2*14-11(17-6-10-5-12-7-19-10)18-9-3-1-8(2-4-9)13(15)16;/h2*1-5,7H,6H2;1H
InChIKeyMVXXJSVKVACOHS-UHFFFAOYSA-N
MW596.98 g/mol
LogP5.96
Rot. Bonds8

About bis((4-nitrophenyl) 1,3-thiazol-5-ylmethyl carbonate);hydrochloride

bis((4-nitrophenyl) 1,3-thiazol-5-ylmethyl carbonate);hydrochloride (PubChem CID 159687066) has the molecular formula C22H17ClN4O10S2 and a molecular weight of 596.98 g/mol. Its IUPAC name is bis((4-nitrophenyl) 1,3-thiazol-5-ylmethyl carbonate);hydrochloride.

Molecular Properties

Compound Namebis((4-nitrophenyl) 1,3-thiazol-5-ylmethyl carbonate);hydrochloride
PubChem CID159687066
Molecular FormulaC22H17ClN4O10S2
Molecular Weight596.98 g/mol
Exact Mass596.01
IUPAC Namebis((4-nitrophenyl) 1,3-thiazol-5-ylmethyl carbonate);hydrochloride
SMILESCl.O=C(OCc1cncs1)Oc1ccc([N+](=O)[O-])cc1.O=C(OCc1cncs1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/2C11H8N2O5S.ClH/c2*14-11(17-6-10-5-12-7-19-10)18-9-3-1-8(2-4-9)13(15)16;/h2*1-5,7H,6H2;1H
InChIKeyMVXXJSVKVACOHS-UHFFFAOYSA-N
XLogP5.96
TPSA183.12 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500596.98
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl) 4-(1,3-thiazol-5-yl)butanoate
CID 118328099
(2-methyl-1,3-thiazol-5-yl)methyl (4-nitrophenyl) carbonate
CID 18759172
(2S,5S)-1,6-diphenylhexane-2,5-diamine;methane;(4-nitrophenyl) 1,3-thiazol-5-ylmethyl carbonate;1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-amino-1,6-diphenylhexan-2-yl]carbamate;hydroiodide
CID 161205263
(3-hydroxy-4-methoxyphenyl) 1,3-thiazol-5-ylmethyl carbonate
CID 54436622
1,3-thiazol-5-ylmethyl 2-methyl-5-nitrobenzoate
CID 75518281
(3,5-dimethyl-1,2-oxazol-4-yl)methyl (4-nitrophenyl) carbonate
CID 67423101
3-chloropropyl (4-nitrophenyl) carbonate
CID 135299178
2-(4-nitrophenoxy)-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 115732409
(4-nitrophenoxy)carbonyloxymethyl 2-methylpropanoate
CID 18475374
decyl (4-nitrophenyl) carbonate
CID 139808256
(4-nitrophenyl) pent-4-enyl carbonate
CID 67441110
bis(4-nitrophenyl) carbonate;propanedioic acid
CID 87576808

Frequently Asked Questions

What is the IUPAC name of bis((4-nitrophenyl) 1,3-thiazol-5-ylmethyl carbonate);hydrochloride?
The IUPAC name of bis((4-nitrophenyl) 1,3-thiazol-5-ylmethyl carbonate);hydrochloride (CID 159687066) is bis((4-nitrophenyl) 1,3-thiazol-5-ylmethyl carbonate);hydrochloride.
What is the SMILES notation for bis((4-nitrophenyl) 1,3-thiazol-5-ylmethyl carbonate);hydrochloride?
The canonical SMILES for bis((4-nitrophenyl) 1,3-thiazol-5-ylmethyl carbonate);hydrochloride is Cl.O=C(OCc1cncs1)Oc1ccc([N+](=O)[O-])cc1.O=C(OCc1cncs1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of bis((4-nitrophenyl) 1,3-thiazol-5-ylmethyl carbonate);hydrochloride?
The InChIKey is MVXXJSVKVACOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H8N2O5S.ClH/c2*14-11(17-6-10-5-12-7-19-10)18-9-3-1-8(2-4-9)13(15)16;/h2*1-5,7H,6H2;1H.
What are the key properties of bis((4-nitrophenyl) 1,3-thiazol-5-ylmethyl carbonate);hydrochloride?
bis((4-nitrophenyl) 1,3-thiazol-5-ylmethyl carbonate);hydrochloride has a molecular weight of 596.98 g/mol, XLogP of 5.96, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis((4-nitrophenyl) 1,3-thiazol-5-ylmethyl carbonate);hydrochloride is sourced from PubChem (CID 159687066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).