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

C17H13N3O4S2 — CID 6047930

IUPAC(E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide
SMILESCOc1ccc(-c2csc(NC(=O)/C=C/c3ccc([N+](=O)[O-])s3)n2)cc1
InChIInChI=1S/C17H13N3O4S2/c1-24-12-4-2-11(3-5-12)14-10-25-17(18-14)19-15(21)8-6-13-7-9-16(26-13)20(22)23/h2-10H,1H3,(H,18,19,21)/b8-6+
InChIKeyDQPBSECIBQUCQR-SOFGYWHQSA-N
MW387.44 g/mol
LogP4.44
Rot. Bonds6

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

(E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide (PubChem CID 6047930) has the molecular formula C17H13N3O4S2 and a molecular weight of 387.44 g/mol. Its IUPAC name is (E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide
PubChem CID6047930
Molecular FormulaC17H13N3O4S2
Molecular Weight387.44 g/mol
Exact Mass387.03
IUPAC Name(E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide
SMILESCOc1ccc(-c2csc(NC(=O)/C=C/c3ccc([N+](=O)[O-])s3)n2)cc1
InChIInChI=1S/C17H13N3O4S2/c1-24-12-4-2-11(3-5-12)14-10-25-17(18-14)19-15(21)8-6-13-7-9-16(26-13)20(22)23/h2-10H,1H3,(H,18,19,21)/b8-6+
InChIKeyDQPBSECIBQUCQR-SOFGYWHQSA-N
XLogP4.44
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.44
H-Bond Donors ≤ 51
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'}

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Related Compounds

(E)-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 6263118
N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 3473110
3-(4-methoxyphenyl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 2790166
(Z)-3-(4-bromophenyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 87722892
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] nitrate
CID 155808446
3-(4-ethoxyphenyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4184713
N-[4-(4-methylphenyl)-5-phenyl-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 4152781
N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 3630443
3-(4-methoxyphenyl)-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4564383
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-methyl-4-nitropyrrole-2-carboxamide
CID 17403542
3-(4-nitrophenyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4192779
(E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-propylsulfonylphenyl)prop-2-enamide
CID 87722151

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide (CID 6047930) is (E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide is COc1ccc(-c2csc(NC(=O)/C=C/c3ccc([N+](=O)[O-])s3)n2)cc1.
What is the InChIKey of (E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The InChIKey is DQPBSECIBQUCQR-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H13N3O4S2/c1-24-12-4-2-11(3-5-12)14-10-25-17(18-14)19-15(21)8-6-13-7-9-16(26-13)20(22)23/h2-10H,1H3,(H,18,19,21)/b8-6+.
What are the key properties of (E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide?
(E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide has a molecular weight of 387.44 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 6047930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).