(E)-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide

C22H17N3O4S — CID 17335801

IUPAC(E)-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
SMILESCc1ccc(C)c2sc(NC(=O)/C=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)nc12
InChIInChI=1S/C22H17N3O4S/c1-13-7-8-14(2)21-20(13)24-22(30-21)23-19(26)12-10-15-9-11-18(29-15)16-5-3-4-6-17(16)25(27)28/h3-12H,1-2H3,(H,23,24,26)/b12-10+
InChIKeyIMLZESWSAQEOES-ZRDIBKRKSA-N
MW419.46 g/mol
LogP5.73
Rot. Bonds5

About (E)-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide

(E)-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide (PubChem CID 17335801) has the molecular formula C22H17N3O4S and a molecular weight of 419.46 g/mol. Its IUPAC name is (E)-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
PubChem CID17335801
Molecular FormulaC22H17N3O4S
Molecular Weight419.46 g/mol
Exact Mass419.09
IUPAC Name(E)-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
SMILESCc1ccc(C)c2sc(NC(=O)/C=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)nc12
InChIInChI=1S/C22H17N3O4S/c1-13-7-8-14(2)21-20(13)24-22(30-21)23-19(26)12-10-15-9-11-18(29-15)16-5-3-4-6-17(16)25(27)28/h3-12H,1-2H3,(H,23,24,26)/b12-10+
InChIKeyIMLZESWSAQEOES-ZRDIBKRKSA-N
XLogP5.73
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.46
LogP ≤ 55.73
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-(2-methylphenyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 872614
(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 17335895
(E)-N-(2-methoxyphenyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 1244910
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide
CID 7193011
(E)-N-(2,5-dichlorophenyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 1244901
(E)-N-hydroxy-3-[5-(2-methyl-3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 91678271
1-cyclopropyl-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 874866
(E)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 18084528
(E)-N-[4-(4-methylpiperidin-1-yl)phenyl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 17098484
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide
CID 23098104
N-(7-methyl-4-nitro-1,3-benzothiazol-2-yl)benzamide
CID 22015740
3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enal
CID 4771794

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide (CID 17335801) is (E)-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide is Cc1ccc(C)c2sc(NC(=O)/C=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)nc12.
What is the InChIKey of (E)-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide?
The InChIKey is IMLZESWSAQEOES-ZRDIBKRKSA-N. The full InChI is InChI=1S/C22H17N3O4S/c1-13-7-8-14(2)21-20(13)24-22(30-21)23-19(26)12-10-15-9-11-18(29-15)16-5-3-4-6-17(16)25(27)28/h3-12H,1-2H3,(H,23,24,26)/b12-10+.
What are the key properties of (E)-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide?
(E)-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 419.46 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 17335801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).