(E)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide

C20H17N3O3S — CID 7535975

IUPAC(E)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCc1cccc(Cc2cnc(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)s2)c1
InChIInChI=1S/C20H17N3O3S/c1-14-4-2-6-16(10-14)12-18-13-21-20(27-18)22-19(24)9-8-15-5-3-7-17(11-15)23(25)26/h2-11,13H,12H2,1H3,(H,21,22,24)/b9-8+
InChIKeyGALDQXDEKKEVDI-CMDGGOBGSA-N
MW379.44 g/mol
LogP4.60
Rot. Bonds6

About (E)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide

(E)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 7535975) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is (E)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID7535975
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC Name(E)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCc1cccc(Cc2cnc(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)s2)c1
InChIInChI=1S/C20H17N3O3S/c1-14-4-2-6-16(10-14)12-18-13-21-20(27-18)22-19(24)9-8-15-5-3-7-17(11-15)23(25)26/h2-11,13H,12H2,1H3,(H,21,22,24)/b9-8+
InChIKeyGALDQXDEKKEVDI-CMDGGOBGSA-N
XLogP4.60
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 60578519
3-(2-chlorophenyl)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 2873182
(E)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 6024979
N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 17404860
N-(4-methyl-1,3-thiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 878259
(E)-3-(3-methylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 31494703
3-(3,4-dichlorophenyl)-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 1113599
2-methyl-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 4212019
N-(5-benzyl-1,3-thiazol-2-yl)-3-nitrobenzamide
CID 723009
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 3889947
N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 5162943
(E)-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 16652477

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide (CID 7535975) is (E)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide is Cc1cccc(Cc2cnc(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)s2)c1.
What is the InChIKey of (E)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is GALDQXDEKKEVDI-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H17N3O3S/c1-14-4-2-6-16(10-14)12-18-13-21-20(27-18)22-19(24)9-8-15-5-3-7-17(11-15)23(25)26/h2-11,13H,12H2,1H3,(H,21,22,24)/b9-8+.
What are the key properties of (E)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 379.44 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 7535975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).