(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

C26H18N4O6S2 — CID 5466743

IUPAC(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
SMILESCc1nc(-c2nc(C)c(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)s2)sc1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H18N4O6S2/c1-15-23(21(31)13-7-17-3-9-19(10-4-17)29(33)34)37-25(27-15)26-28-16(2)24(38-26)22(32)14-8-18-5-11-20(12-6-18)30(35)36/h3-14H,1-2H3/b13-7+,14-8+
InChIKeyQCWZBSFMTXYXNZ-FNCQTZNRSA-N
MW546.59 g/mol
LogP6.49
Rot. Bonds9

About (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

(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 (PubChem CID 5466743) has the molecular formula C26H18N4O6S2 and a molecular weight of 546.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID5466743
Molecular FormulaC26H18N4O6S2
Molecular Weight546.59 g/mol
Exact Mass546.07
IUPAC Name(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
SMILESCc1nc(-c2nc(C)c(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)s2)sc1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H18N4O6S2/c1-15-23(21(31)13-7-17-3-9-19(10-4-17)29(33)34)37-25(27-15)26-28-16(2)24(38-26)22(32)14-8-18-5-11-20(12-6-18)30(35)36/h3-14H,1-2H3/b13-7+,14-8+
InChIKeyQCWZBSFMTXYXNZ-FNCQTZNRSA-N
XLogP6.49
TPSA146.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.59
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 47046246
(E)-3-(4-fluorophenyl)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one
CID 135812135
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
1-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)-3-phenylprop-2-en-1-one
CID 2765937
[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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc(-c2nc(C)c(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)s2)sc1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (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?
The InChIKey is QCWZBSFMTXYXNZ-FNCQTZNRSA-N. The full InChI is InChI=1S/C26H18N4O6S2/c1-15-23(21(31)13-7-17-3-9-19(10-4-17)29(33)34)37-25(27-15)26-28-16(2)24(38-26)22(32)14-8-18-5-11-20(12-6-18)30(35)36/h3-14H,1-2H3/b13-7+,14-8+.
What are the key properties of (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?
(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 has a molecular weight of 546.59 g/mol, XLogP of 6.49, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 5466743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).