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

C17H13N3O4S2 — CID 3473110

IUPACN-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide
SMILESCOc1ccccc1-c1csc(NC(=O)C=Cc2ccc([N+](=O)[O-])s2)n1
InChIInChI=1S/C17H13N3O4S2/c1-24-14-5-3-2-4-12(14)13-10-25-17(18-13)19-15(21)8-6-11-7-9-16(26-11)20(22)23/h2-10H,1H3,(H,18,19,21)
InChIKeyXFWOUUMJASXQSS-UHFFFAOYSA-N
MW387.44 g/mol
LogP4.44
Rot. Bonds6

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

N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide (PubChem CID 3473110) has the molecular formula C17H13N3O4S2 and a molecular weight of 387.44 g/mol. Its IUPAC name is N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide
PubChem CID3473110
Molecular FormulaC17H13N3O4S2
Molecular Weight387.44 g/mol
Exact Mass387.03
IUPAC NameN-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide
SMILESCOc1ccccc1-c1csc(NC(=O)C=Cc2ccc([N+](=O)[O-])s2)n1
InChIInChI=1S/C17H13N3O4S2/c1-24-14-5-3-2-4-12(14)13-10-25-17(18-13)19-15(21)8-6-11-7-9-16(26-11)20(22)23/h2-10H,1H3,(H,18,19,21)
InChIKeyXFWOUUMJASXQSS-UHFFFAOYSA-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
(E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 6047930
N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 155557257
N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2-methyl-3-nitrobenzamide
CID 19219294
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 4117438
2,2,2-trifluoro-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 19226274
2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid
CID 12689382
N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 4003372
N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 55677481
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 19212203
(E)-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 19228487
(E)-3-(1,3-benzothiazol-2-yl)-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 55777240

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The IUPAC name of N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide (CID 3473110) is N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide.
What is the SMILES notation for N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The canonical SMILES for N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide is COc1ccccc1-c1csc(NC(=O)C=Cc2ccc([N+](=O)[O-])s2)n1.
What is the InChIKey of N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The InChIKey is XFWOUUMJASXQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4S2/c1-24-14-5-3-2-4-12(14)13-10-25-17(18-13)19-15(21)8-6-11-7-9-16(26-11)20(22)23/h2-10H,1H3,(H,18,19,21).
What are the key properties of N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide?
N-[4-(2-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 N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 3473110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).