(4-nitrophenyl) 4-(1,3-thiazol-5-yl)butanoate

C13H12N2O4S — CID 118328099

IUPAC(4-nitrophenyl) 4-(1,3-thiazol-5-yl)butanoate
SMILESO=C(CCCc1cncs1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H12N2O4S/c16-13(3-1-2-12-8-14-9-20-12)19-11-6-4-10(5-7-11)15(17)18/h4-9H,1-3H2
InChIKeyCACYOHGJINBUQN-UHFFFAOYSA-N
MW292.32 g/mol
LogP2.98
Rot. Bonds6

About (4-nitrophenyl) 4-(1,3-thiazol-5-yl)butanoate

(4-nitrophenyl) 4-(1,3-thiazol-5-yl)butanoate (PubChem CID 118328099) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is (4-nitrophenyl) 4-(1,3-thiazol-5-yl)butanoate.

Molecular Properties

Compound Name(4-nitrophenyl) 4-(1,3-thiazol-5-yl)butanoate
PubChem CID118328099
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name(4-nitrophenyl) 4-(1,3-thiazol-5-yl)butanoate
SMILESO=C(CCCc1cncs1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H12N2O4S/c16-13(3-1-2-12-8-14-9-20-12)19-11-6-4-10(5-7-11)15(17)18/h4-9H,1-3H2
InChIKeyCACYOHGJINBUQN-UHFFFAOYSA-N
XLogP2.98
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis((4-nitrophenyl) 1,3-thiazol-5-ylmethyl carbonate);hydrochloride
CID 159687066
(4-nitrophenyl) 4-(4-nitrophenoxy)butanoate
CID 14661644
(4-nitrophenyl) hexacosanoate
CID 10907416
bis(4-nitrophenyl) hexanedioate;ethanamine;ethane
CID 145050607
(4-nitrophenyl) 7-aminoheptanoate
CID 131862790
(4-nitrophenyl) 6-nitrooxyhexanoate
CID 118913821
[4-[(4-nitrophenyl)diazenyl]phenyl] 6-bromohexanoate
CID 100914903
2-(4-nitrophenoxy)-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 115732409
1-O-(3-methylbut-2-enyl) 5-O-(4-nitrophenyl) pentanedioate
CID 91695100
(4-nitrophenyl) pent-4-ynoate
CID 59471197
ethyl-dimethyl-[4-(4-nitrophenoxy)-4-oxobutyl]azanium
CID 176852109
(4-nitrophenyl) 5-nitrooxyhexanoate
CID 87101565

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 4-(1,3-thiazol-5-yl)butanoate?
The IUPAC name of (4-nitrophenyl) 4-(1,3-thiazol-5-yl)butanoate (CID 118328099) is (4-nitrophenyl) 4-(1,3-thiazol-5-yl)butanoate.
What is the SMILES notation for (4-nitrophenyl) 4-(1,3-thiazol-5-yl)butanoate?
The canonical SMILES for (4-nitrophenyl) 4-(1,3-thiazol-5-yl)butanoate is O=C(CCCc1cncs1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) 4-(1,3-thiazol-5-yl)butanoate?
The InChIKey is CACYOHGJINBUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c16-13(3-1-2-12-8-14-9-20-12)19-11-6-4-10(5-7-11)15(17)18/h4-9H,1-3H2.
What are the key properties of (4-nitrophenyl) 4-(1,3-thiazol-5-yl)butanoate?
(4-nitrophenyl) 4-(1,3-thiazol-5-yl)butanoate has a molecular weight of 292.32 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 4-(1,3-thiazol-5-yl)butanoate is sourced from PubChem (CID 118328099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).