(E)-3-(4-nitrophenyl)-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)prop-2-enamide

C21H19N3O5S — CID 41136267

IUPAC(E)-3-(4-nitrophenyl)-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)prop-2-enamide
SMILESCCCn1/c(=N/C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)sc2cc3c(cc21)OCCO3
InChIInChI=1S/C21H19N3O5S/c1-2-9-23-16-12-17-18(29-11-10-28-17)13-19(16)30-21(23)22-20(25)8-5-14-3-6-15(7-4-14)24(26)27/h3-8,12-13H,2,9-11H2,1H3/b8-5+,22-21-
InChIKeyRNWCLWXMVJWVFT-XNSUNFLASA-N
MW425.47 g/mol
LogP3.93
Rot. Bonds5

About (E)-3-(4-nitrophenyl)-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)prop-2-enamide

(E)-3-(4-nitrophenyl)-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)prop-2-enamide (PubChem CID 41136267) has the molecular formula C21H19N3O5S and a molecular weight of 425.47 g/mol. Its IUPAC name is (E)-3-(4-nitrophenyl)-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-nitrophenyl)-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)prop-2-enamide
PubChem CID41136267
Molecular FormulaC21H19N3O5S
Molecular Weight425.47 g/mol
Exact Mass425.10
IUPAC Name(E)-3-(4-nitrophenyl)-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)prop-2-enamide
SMILESCCCn1/c(=N/C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)sc2cc3c(cc21)OCCO3
InChIInChI=1S/C21H19N3O5S/c1-2-9-23-16-12-17-18(29-11-10-28-17)13-19(16)30-21(23)22-20(25)8-5-14-3-6-15(7-4-14)24(26)27/h3-8,12-13H,2,9-11H2,1H3/b8-5+,22-21-
InChIKeyRNWCLWXMVJWVFT-XNSUNFLASA-N
XLogP3.93
TPSA95.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 53.93
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

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
ethyl 2-[6-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 41007084
N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 74909125
4-nitro-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 40697360
(E)-N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 43983915
(Z)-3-(1,3-benzodioxol-5-yl)-N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)prop-2-enamide
CID 43978904
N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 74711528
(E)-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 40697371
N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)propanamide
CID 7541179
5-chloro-2-nitro-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 41136332
(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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-nitrophenyl)-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)prop-2-enamide?
The IUPAC name of (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) is (E)-3-(4-nitrophenyl)-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-nitrophenyl)-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)prop-2-enamide?
The canonical SMILES for (E)-3-(4-nitrophenyl)-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)prop-2-enamide is CCCn1/c(=N/C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)sc2cc3c(cc21)OCCO3.
What is the InChIKey of (E)-3-(4-nitrophenyl)-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)prop-2-enamide?
The InChIKey is RNWCLWXMVJWVFT-XNSUNFLASA-N. The full InChI is InChI=1S/C21H19N3O5S/c1-2-9-23-16-12-17-18(29-11-10-28-17)13-19(16)30-21(23)22-20(25)8-5-14-3-6-15(7-4-14)24(26)27/h3-8,12-13H,2,9-11H2,1H3/b8-5+,22-21-.
What are the key properties of (E)-3-(4-nitrophenyl)-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)prop-2-enamide?
(E)-3-(4-nitrophenyl)-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)prop-2-enamide has a molecular weight of 425.47 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-nitrophenyl)-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)prop-2-enamide is sourced from PubChem (CID 41136267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).