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

C19H15N3O4S — CID 3630443

IUPACN-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCOc1cccc(-c2csc(NC(=O)C=Cc3cccc([N+](=O)[O-])c3)n2)c1
InChIInChI=1S/C19H15N3O4S/c1-26-16-7-3-5-14(11-16)17-12-27-19(20-17)21-18(23)9-8-13-4-2-6-15(10-13)22(24)25/h2-12H,1H3,(H,20,21,23)
InChIKeyDAXLOMILTTZYIQ-UHFFFAOYSA-N
MW381.41 g/mol
LogP4.38
Rot. Bonds6

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

N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 3630443) has the molecular formula C19H15N3O4S and a molecular weight of 381.41 g/mol. Its IUPAC name is N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID3630443
Molecular FormulaC19H15N3O4S
Molecular Weight381.41 g/mol
Exact Mass381.08
IUPAC NameN-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCOc1cccc(-c2csc(NC(=O)C=Cc3cccc([N+](=O)[O-])c3)n2)c1
InChIInChI=1S/C19H15N3O4S/c1-26-16-7-3-5-14(11-16)17-12-27-19(20-17)21-18(23)9-8-13-4-2-6-15(10-13)22(24)25/h2-12H,1H3,(H,20,21,23)
InChIKeyDAXLOMILTTZYIQ-UHFFFAOYSA-N
XLogP4.38
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 4641140
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 4117438
(E)-N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 2240886
3-(3-nitrophenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4104426
3-(4-methoxyphenyl)-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4564383
3-(3-nitrophenyl)-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 5178070
3-(4-chlorophenyl)-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4674865
(E)-N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 8780770
N-(4-methyl-1,3-thiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 878259
(E)-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 6047012
3-(4-chloro-3-nitrophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 3521087
N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 4617058

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide (CID 3630443) is N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide is COc1cccc(-c2csc(NC(=O)C=Cc3cccc([N+](=O)[O-])c3)n2)c1.
What is the InChIKey of N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is DAXLOMILTTZYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O4S/c1-26-16-7-3-5-14(11-16)17-12-27-19(20-17)21-18(23)9-8-13-4-2-6-15(10-13)22(24)25/h2-12H,1H3,(H,20,21,23).
What are the key properties of N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide?
N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 381.41 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 3630443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).