(E)-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide

C18H15N3O5S2 — CID 6263118

IUPAC(E)-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide
SMILESCOc1ccc(OC)c(-c2csc(NC(=O)/C=C/c3ccc([N+](=O)[O-])s3)n2)c1
InChIInChI=1S/C18H15N3O5S2/c1-25-11-3-6-15(26-2)13(9-11)14-10-27-18(19-14)20-16(22)7-4-12-5-8-17(28-12)21(23)24/h3-10H,1-2H3,(H,19,20,22)/b7-4+
InChIKeyRHFDXMNYLOYYKC-QPJJXVBHSA-N
MW417.47 g/mol
LogP4.45
Rot. Bonds7

About (E)-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide

(E)-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide (PubChem CID 6263118) has the molecular formula C18H15N3O5S2 and a molecular weight of 417.47 g/mol. Its IUPAC name is (E)-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide
PubChem CID6263118
Molecular FormulaC18H15N3O5S2
Molecular Weight417.47 g/mol
Exact Mass417.05
IUPAC Name(E)-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide
SMILESCOc1ccc(OC)c(-c2csc(NC(=O)/C=C/c3ccc([N+](=O)[O-])s3)n2)c1
InChIInChI=1S/C18H15N3O5S2/c1-25-11-3-6-15(26-2)13(9-11)14-10-27-18(19-14)20-16(22)7-4-12-5-8-17(28-12)21(23)24/h3-10H,1-2H3,(H,19,20,22)/b7-4+
InChIKeyRHFDXMNYLOYYKC-QPJJXVBHSA-N
XLogP4.45
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 54.45
H-Bond Donors ≤ 51
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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Related Compounds

N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 3473110
(E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 6047930
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 4117438
(E)-3-(2,5-dimethoxyphenyl)-N-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 55415620
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enamide
CID 4815640
(E)-3-(4-cyanophenyl)-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 8873194
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 861937
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide
CID 4263247
2-N,6-N-bis[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]pyridine-2,6-dicarboxamide
CID 3422188
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 121023820
(E)-3-(2,5-dimethoxyphenyl)-N-[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]prop-2-enamide
CID 9094671
N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 3630443

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide (CID 6263118) is (E)-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide is COc1ccc(OC)c(-c2csc(NC(=O)/C=C/c3ccc([N+](=O)[O-])s3)n2)c1.
What is the InChIKey of (E)-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The InChIKey is RHFDXMNYLOYYKC-QPJJXVBHSA-N. The full InChI is InChI=1S/C18H15N3O5S2/c1-25-11-3-6-15(26-2)13(9-11)14-10-27-18(19-14)20-16(22)7-4-12-5-8-17(28-12)21(23)24/h3-10H,1-2H3,(H,19,20,22)/b7-4+.
What are the key properties of (E)-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide?
(E)-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide has a molecular weight of 417.47 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 6263118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).