(2-methyl-1,3-benzoxazol-5-yl) (E)-3-(5-nitrothiophen-2-yl)prop-2-enoate

C15H10N2O5S — CID 110494983

IUPAC(2-methyl-1,3-benzoxazol-5-yl) (E)-3-(5-nitrothiophen-2-yl)prop-2-enoate
SMILESCc1nc2cc(OC(=O)/C=C/c3ccc([N+](=O)[O-])s3)ccc2o1
InChIInChI=1S/C15H10N2O5S/c1-9-16-12-8-10(2-5-13(12)21-9)22-15(18)7-4-11-3-6-14(23-11)17(19)20/h2-8H,1H3/b7-4+
InChIKeyFUQUIKCKKVGXSP-QPJJXVBHSA-N
MW330.32 g/mol
LogP3.72
Rot. Bonds4

About (2-methyl-1,3-benzoxazol-5-yl) (E)-3-(5-nitrothiophen-2-yl)prop-2-enoate

(2-methyl-1,3-benzoxazol-5-yl) (E)-3-(5-nitrothiophen-2-yl)prop-2-enoate (PubChem CID 110494983) has the molecular formula C15H10N2O5S and a molecular weight of 330.32 g/mol. Its IUPAC name is (2-methyl-1,3-benzoxazol-5-yl) (E)-3-(5-nitrothiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name(2-methyl-1,3-benzoxazol-5-yl) (E)-3-(5-nitrothiophen-2-yl)prop-2-enoate
PubChem CID110494983
Molecular FormulaC15H10N2O5S
Molecular Weight330.32 g/mol
Exact Mass330.03
IUPAC Name(2-methyl-1,3-benzoxazol-5-yl) (E)-3-(5-nitrothiophen-2-yl)prop-2-enoate
SMILESCc1nc2cc(OC(=O)/C=C/c3ccc([N+](=O)[O-])s3)ccc2o1
InChIInChI=1S/C15H10N2O5S/c1-9-16-12-8-10(2-5-13(12)21-9)22-15(18)7-4-11-3-6-14(23-11)17(19)20/h2-8H,1H3/b7-4+
InChIKeyFUQUIKCKKVGXSP-QPJJXVBHSA-N
XLogP3.72
TPSA95.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(5-nitrothiophen-2-yl)prop-2-enoate
CID 85167112
(2-methyl-1,3-benzoxazol-5-yl) furan-2-carboxylate
CID 110494861
(2-methyl-1,3-benzoxazol-5-yl) 3,3-diphenylpropanoate
CID 110494883
(2-methyl-1,3-benzoxazol-6-yl) (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 110494474
(2-methyl-1,3-benzoxazol-6-yl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 110494476
ethane;5-methoxy-2-methyl-1,3-benzoxazole
CID 176938802
ethane;5-methoxy-2-methyl-1,3-benzoxazole
CID 145041643
(2-methyl-1,3-benzoxazol-6-yl) 3-methylbut-2-enoate
CID 110494513
(2-methyl-1,3-benzoxazol-5-yl) N-(4-chlorophenyl)carbamate
CID 110494897
(E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 6047930
5-(5-nitrothiophen-2-yl)-3-oxopent-4-enoic acid
CID 70084637
N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 5098329

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-benzoxazol-5-yl) (E)-3-(5-nitrothiophen-2-yl)prop-2-enoate?
The IUPAC name of (2-methyl-1,3-benzoxazol-5-yl) (E)-3-(5-nitrothiophen-2-yl)prop-2-enoate (CID 110494983) is (2-methyl-1,3-benzoxazol-5-yl) (E)-3-(5-nitrothiophen-2-yl)prop-2-enoate.
What is the SMILES notation for (2-methyl-1,3-benzoxazol-5-yl) (E)-3-(5-nitrothiophen-2-yl)prop-2-enoate?
The canonical SMILES for (2-methyl-1,3-benzoxazol-5-yl) (E)-3-(5-nitrothiophen-2-yl)prop-2-enoate is Cc1nc2cc(OC(=O)/C=C/c3ccc([N+](=O)[O-])s3)ccc2o1.
What is the InChIKey of (2-methyl-1,3-benzoxazol-5-yl) (E)-3-(5-nitrothiophen-2-yl)prop-2-enoate?
The InChIKey is FUQUIKCKKVGXSP-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H10N2O5S/c1-9-16-12-8-10(2-5-13(12)21-9)22-15(18)7-4-11-3-6-14(23-11)17(19)20/h2-8H,1H3/b7-4+.
What are the key properties of (2-methyl-1,3-benzoxazol-5-yl) (E)-3-(5-nitrothiophen-2-yl)prop-2-enoate?
(2-methyl-1,3-benzoxazol-5-yl) (E)-3-(5-nitrothiophen-2-yl)prop-2-enoate has a molecular weight of 330.32 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-benzoxazol-5-yl) (E)-3-(5-nitrothiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 110494983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).