N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide

C21H15N3O3S — CID 4624489

IUPACN-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
SMILESCn1/c(=N/C(=O)C=Cc2ccc([N+](=O)[O-])cc2)sc2c3ccccc3ccc21
InChIInChI=1S/C21H15N3O3S/c1-23-18-12-9-15-4-2-3-5-17(15)20(18)28-21(23)22-19(25)13-8-14-6-10-16(11-7-14)24(26)27/h2-13H,1H3/b13-8?,22-21-
InChIKeyKEWFIDPWBCBMBD-SFNPTIIOSA-N
MW389.44 g/mol
LogP4.44
Rot. Bonds3

About N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide

N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 4624489) has the molecular formula C21H15N3O3S and a molecular weight of 389.44 g/mol. Its IUPAC name is N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
PubChem CID4624489
Molecular FormulaC21H15N3O3S
Molecular Weight389.44 g/mol
Exact Mass389.08
IUPAC NameN-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
SMILESCn1/c(=N/C(=O)C=Cc2ccc([N+](=O)[O-])cc2)sc2c3ccccc3ccc21
InChIInChI=1S/C21H15N3O3S/c1-23-18-12-9-15-4-2-3-5-17(15)20(18)28-21(23)22-19(25)13-8-14-6-10-16(11-7-14)24(26)27/h2-13H,1H3/b13-8?,22-21-
InChIKeyKEWFIDPWBCBMBD-SFNPTIIOSA-N
XLogP4.44
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 54.44
H-Bond Donors ≤ 50
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-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-3-phenylprop-2-enamide
CID 7109194
N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 4151963
N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)acetamide
CID 3244694
(Z)-N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 42388131
N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 7025671
(E)-N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 40607275
(E)-N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 42387598
(E)-N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 43983915
N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)cyclopropanecarboxamide
CID 4285892
(E)-N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
CID 16850834
(E)-N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide
CID 6998739
N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide
CID 3639525

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide (CID 4624489) is N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide is Cn1/c(=N/C(=O)C=Cc2ccc([N+](=O)[O-])cc2)sc2c3ccccc3ccc21.
What is the InChIKey of N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is KEWFIDPWBCBMBD-SFNPTIIOSA-N. The full InChI is InChI=1S/C21H15N3O3S/c1-23-18-12-9-15-4-2-3-5-17(15)20(18)28-21(23)22-19(25)13-8-14-6-10-16(11-7-14)24(26)27/h2-13H,1H3/b13-8?,22-21-.
What are the key properties of N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide?
N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 389.44 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 4624489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).