(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate

C16H14N2O6S — CID 55496377

IUPAC(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
SMILESCc1nc(/C=C/C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)cs1
InChIInChI=1S/C16H14N2O6S/c1-10-17-13(8-25-10)2-3-15(19)23-7-12-5-14(18(20)21)4-11-6-22-9-24-16(11)12/h2-5,8H,6-7,9H2,1H3/b3-2+
InChIKeyPTKSGWUWROTVRE-NSCUHMNNSA-N
MW362.36 g/mol
LogP2.98
Rot. Bonds5

About (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate (PubChem CID 55496377) has the molecular formula C16H14N2O6S and a molecular weight of 362.36 g/mol. Its IUPAC name is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
PubChem CID55496377
Molecular FormulaC16H14N2O6S
Molecular Weight362.36 g/mol
Exact Mass362.06
IUPAC Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
SMILESCc1nc(/C=C/C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)cs1
InChIInChI=1S/C16H14N2O6S/c1-10-17-13(8-25-10)2-3-15(19)23-7-12-5-14(18(20)21)4-11-6-22-9-24-16(11)12/h2-5,8H,6-7,9H2,1H3/b3-2+
InChIKeyPTKSGWUWROTVRE-NSCUHMNNSA-N
XLogP2.98
TPSA100.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate?
The IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate (CID 55496377) is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate.
What is the SMILES notation for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate?
The canonical SMILES for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate is Cc1nc(/C=C/C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)cs1.
What is the InChIKey of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate?
The InChIKey is PTKSGWUWROTVRE-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H14N2O6S/c1-10-17-13(8-25-10)2-3-15(19)23-7-12-5-14(18(20)21)4-11-6-22-9-24-16(11)12/h2-5,8H,6-7,9H2,1H3/b3-2+.
What are the key properties of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate?
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate has a molecular weight of 362.36 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate is sourced from PubChem (CID 55496377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).