(E)-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide

C18H12N4O3S2 — CID 6156088

IUPAC(E)-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
SMILESCc1nc2c(ccc3nc(NC(=O)/C=C/c4cccc([N+](=O)[O-])c4)sc32)s1
InChIInChI=1S/C18H12N4O3S2/c1-10-19-16-14(26-10)7-6-13-17(16)27-18(20-13)21-15(23)8-5-11-3-2-4-12(9-11)22(24)25/h2-9H,1H3,(H,20,21,23)/b8-5+
InChIKeyLLPLEZTYNDQVCZ-VMPITWQZSA-N
MW396.45 g/mol
LogP4.77
Rot. Bonds4

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

(E)-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 6156088) has the molecular formula C18H12N4O3S2 and a molecular weight of 396.45 g/mol. Its IUPAC name is (E)-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
PubChem CID6156088
Molecular FormulaC18H12N4O3S2
Molecular Weight396.45 g/mol
Exact Mass396.04
IUPAC Name(E)-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
SMILESCc1nc2c(ccc3nc(NC(=O)/C=C/c4cccc([N+](=O)[O-])c4)sc32)s1
InChIInChI=1S/C18H12N4O3S2/c1-10-19-16-14(26-10)7-6-13-17(16)27-18(20-13)21-15(23)8-5-11-3-2-4-12(9-11)22(24)25/h2-9H,1H3,(H,20,21,23)/b8-5+
InChIKeyLLPLEZTYNDQVCZ-VMPITWQZSA-N
XLogP4.77
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.77
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'}

Analyze (E)-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 53268767
N-(4-methyl-1,3-thiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 878259
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 3974588
N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 3702145
3-(3-nitrophenyl)-N-[6-[3-(3-nitrophenyl)prop-2-enoylamino]-2-pyridinyl]prop-2-enamide
CID 4992923
(E)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 1304217
N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 4617058
N-(6-nitro-1,3-benzothiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 3449242
N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide
CID 4110990
N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 4048163
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 3889947
(E)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 7535975

Frequently Asked Questions

What is the IUPAC name of (E)-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide (CID 6156088) is (E)-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide is Cc1nc2c(ccc3nc(NC(=O)/C=C/c4cccc([N+](=O)[O-])c4)sc32)s1.
What is the InChIKey of (E)-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is LLPLEZTYNDQVCZ-VMPITWQZSA-N. The full InChI is InChI=1S/C18H12N4O3S2/c1-10-19-16-14(26-10)7-6-13-17(16)27-18(20-13)21-15(23)8-5-11-3-2-4-12(9-11)22(24)25/h2-9H,1H3,(H,20,21,23)/b8-5+.
What are the key properties of (E)-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 396.45 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 6156088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).