N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide

C20H19N3O5S2 — CID 74909125

IUPACN-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
SMILESCCCn1/c(=N/C(=O)C=Cc2ccc([N+](=O)[O-])cc2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C20H19N3O5S2/c1-3-12-22-17-10-9-16(30(2,27)28)13-18(17)29-20(22)21-19(24)11-6-14-4-7-15(8-5-14)23(25)26/h4-11,13H,3,12H2,1-2H3/b11-6?,21-20-
InChIKeyQUZFCUUUBKDUEG-ZGUQOTJCSA-N
MW445.52 g/mol
LogP3.57
Rot. Bonds6

About N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide

N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 74909125) has the molecular formula C20H19N3O5S2 and a molecular weight of 445.52 g/mol. Its IUPAC name is N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
PubChem CID74909125
Molecular FormulaC20H19N3O5S2
Molecular Weight445.52 g/mol
Exact Mass445.08
IUPAC NameN-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
SMILESCCCn1/c(=N/C(=O)C=Cc2ccc([N+](=O)[O-])cc2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C20H19N3O5S2/c1-3-12-22-17-10-9-16(30(2,27)28)13-18(17)29-20(22)21-19(24)11-6-14-4-7-15(8-5-14)23(25)26/h4-11,13H,3,12H2,1-2H3/b11-6?,21-20-
InChIKeyQUZFCUUUBKDUEG-ZGUQOTJCSA-N
XLogP3.57
TPSA111.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.57
H-Bond Donors ≤ 50
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'}

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Related Compounds

N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 3399459
3-(3-nitrophenyl)-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
CID 74909068
(E)-N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 43983915
3-(4-nitrophenyl)-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)prop-2-enamide
CID 74748705
(E)-3-(4-nitrophenyl)-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)prop-2-enamide
CID 41136267
N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 43985159
ethyl 2-[2-[3-(4-nitrophenyl)prop-2-enoylimino]-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 4130687
(Z)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 40996799
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-3-(4-nitrophenyl)prop-2-enamide
CID 5081585
ethyl 2-[6-ethyl-2-[3-(4-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate
CID 74732294
N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 3505818
N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
CID 7540732

Frequently Asked Questions

What is the IUPAC name of N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide (CID 74909125) is N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide is CCCn1/c(=N/C(=O)C=Cc2ccc([N+](=O)[O-])cc2)sc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is QUZFCUUUBKDUEG-ZGUQOTJCSA-N. The full InChI is InChI=1S/C20H19N3O5S2/c1-3-12-22-17-10-9-16(30(2,27)28)13-18(17)29-20(22)21-19(24)11-6-14-4-7-15(8-5-14)23(25)26/h4-11,13H,3,12H2,1-2H3/b11-6?,21-20-.
What are the key properties of N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide?
N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 445.52 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 74909125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).