(E)-1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-3-(4-nitrophenyl)prop-2-en-1-one

C17H18N2O3S — CID 47046246

IUPAC(E)-1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-3-(4-nitrophenyl)prop-2-en-1-one
SMILESCc1nc(C(C)(C)C)sc1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H18N2O3S/c1-11-15(23-16(18-11)17(2,3)4)14(20)10-7-12-5-8-13(9-6-12)19(21)22/h5-10H,1-4H3/b10-7+
InChIKeyBPWRQHNADWXFQH-JXMROGBWSA-N
MW330.41 g/mol
LogP4.55
Rot. Bonds4

About (E)-1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-3-(4-nitrophenyl)prop-2-en-1-one

(E)-1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-3-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 47046246) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is (E)-1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-3-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-3-(4-nitrophenyl)prop-2-en-1-one
PubChem CID47046246
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name(E)-1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-3-(4-nitrophenyl)prop-2-en-1-one
SMILESCc1nc(C(C)(C)C)sc1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H18N2O3S/c1-11-15(23-16(18-11)17(2,3)4)14(20)10-7-12-5-8-13(9-6-12)19(21)22/h5-10H,1-4H3/b10-7+
InChIKeyBPWRQHNADWXFQH-JXMROGBWSA-N
XLogP4.55
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

(E)-1-[4-methyl-2-[4-methyl-5-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 5466743
ethane;(E)-3-(4-nitrophenyl)prop-2-enoyl chloride
CID 145020491
1-(1,3-dimethylpyrazol-4-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 3112954
(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342
(1E,4E)-1-(4-methylphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one
CID 13188494
4-(4-nitrophenyl)-2-oxobut-3-enoic acid
CID 71363247
[4-methyl-5-[3-(3-nitrophenyl)prop-2-enoyl]-1,3-thiazol-2-yl]thiourea
CID 4162863
1-(5-bromothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 47104477
1-(5-chlorothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 4611657
(E)-1-(6-methylnaphthalen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 23629010
1-(5-methoxythiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 4507723
3-methyl-5-(4-nitrophenyl)penta-2,4-dienoic acid
CID 3730066

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-3-(4-nitrophenyl)prop-2-en-1-one (CID 47046246) is (E)-1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-3-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-3-(4-nitrophenyl)prop-2-en-1-one is Cc1nc(C(C)(C)C)sc1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is BPWRQHNADWXFQH-JXMROGBWSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-11-15(23-16(18-11)17(2,3)4)14(20)10-7-12-5-8-13(9-6-12)19(21)22/h5-10H,1-4H3/b10-7+.
What are the key properties of (E)-1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
(E)-1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-3-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 330.41 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-3-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 47046246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).