(Z)-3-(1,3-benzodioxol-5-yl)-N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)prop-2-enamide

C22H18N2O5S — CID 43945602

IUPAC(Z)-3-(1,3-benzodioxol-5-yl)-N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
SMILESC#CCn1/c(=N/C(=O)/C=C\c2ccc3c(c2)OCO3)sc2c(OC)ccc(OC)c21
InChIInChI=1S/C22H18N2O5S/c1-4-11-24-20-16(26-2)8-9-17(27-3)21(20)30-22(24)23-19(25)10-6-14-5-7-15-18(12-14)29-13-28-15/h1,5-10,12H,11,13H2,2-3H3/b10-6-,23-22-
InChIKeyLWVUAIITPQUKJM-BHNGKPIPSA-N
MW422.46 g/mol
LogP3.22
Rot. Bonds5

About (Z)-3-(1,3-benzodioxol-5-yl)-N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)prop-2-enamide

(Z)-3-(1,3-benzodioxol-5-yl)-N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)prop-2-enamide (PubChem CID 43945602) has the molecular formula C22H18N2O5S and a molecular weight of 422.46 g/mol. Its IUPAC name is (Z)-3-(1,3-benzodioxol-5-yl)-N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(1,3-benzodioxol-5-yl)-N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
PubChem CID43945602
Molecular FormulaC22H18N2O5S
Molecular Weight422.46 g/mol
Exact Mass422.09
IUPAC Name(Z)-3-(1,3-benzodioxol-5-yl)-N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
SMILESC#CCn1/c(=N/C(=O)/C=C\c2ccc3c(c2)OCO3)sc2c(OC)ccc(OC)c21
InChIInChI=1S/C22H18N2O5S/c1-4-11-24-20-16(26-2)8-9-17(27-3)21(20)30-22(24)23-19(25)10-6-14-5-7-15-18(12-14)29-13-28-15/h1,5-10,12H,11,13H2,2-3H3/b10-6-,23-22-
InChIKeyLWVUAIITPQUKJM-BHNGKPIPSA-N
XLogP3.22
TPSA71.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41108015
(Z)-3-(1,3-benzodioxol-5-yl)-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
CID 43944930
methyl 2-[2-[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 43939984
(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
(Z)-3-(1,3-benzodioxol-5-yl)-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)prop-2-enamide
CID 43978490
(Z)-3-(3,4-dimethoxyphenyl)-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
CID 43945249
3-(3-nitrophenyl)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)prop-2-enamide
CID 74711521
N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylsulfanylbenzamide
CID 40694942
(Z)-3-(1,3-benzodioxol-5-yl)-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]prop-2-enamide
CID 43938060
(Z)-N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 43945075
3,4-dimethoxy-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 40508730
(Z)-3-(1,3-benzodioxol-5-yl)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)prop-2-enamide
CID 43943104

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1,3-benzodioxol-5-yl)-N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)prop-2-enamide?
The IUPAC name of (Z)-3-(1,3-benzodioxol-5-yl)-N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)prop-2-enamide (CID 43945602) is (Z)-3-(1,3-benzodioxol-5-yl)-N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)prop-2-enamide.
What is the SMILES notation for (Z)-3-(1,3-benzodioxol-5-yl)-N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)prop-2-enamide?
The canonical SMILES for (Z)-3-(1,3-benzodioxol-5-yl)-N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)prop-2-enamide is C#CCn1/c(=N/C(=O)/C=C\c2ccc3c(c2)OCO3)sc2c(OC)ccc(OC)c21.
What is the InChIKey of (Z)-3-(1,3-benzodioxol-5-yl)-N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)prop-2-enamide?
The InChIKey is LWVUAIITPQUKJM-BHNGKPIPSA-N. The full InChI is InChI=1S/C22H18N2O5S/c1-4-11-24-20-16(26-2)8-9-17(27-3)21(20)30-22(24)23-19(25)10-6-14-5-7-15-18(12-14)29-13-28-15/h1,5-10,12H,11,13H2,2-3H3/b10-6-,23-22-.
What are the key properties of (Z)-3-(1,3-benzodioxol-5-yl)-N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)prop-2-enamide?
(Z)-3-(1,3-benzodioxol-5-yl)-N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)prop-2-enamide has a molecular weight of 422.46 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1,3-benzodioxol-5-yl)-N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)prop-2-enamide is sourced from PubChem (CID 43945602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).