2-(3-ethyl-1,3-benzothiazol-2-ylidene)-5-(4-hydroxy-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-ylidene)pent-3-enenitrile

C20H20N4O3S — CID 123532083

IUPAC2-(3-ethyl-1,3-benzothiazol-2-ylidene)-5-(4-hydroxy-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-ylidene)pent-3-enenitrile
SMILESCCN1C(=C(C#N)C=CC=C2C(=O)N(C)C(=O)N(C)C2O)Sc2ccccc21
InChIInChI=1S/C20H20N4O3S/c1-4-24-15-10-5-6-11-16(15)28-19(24)13(12-21)8-7-9-14-17(25)22(2)20(27)23(3)18(14)26/h5-11,17,25H,4H2,1-3H3
InChIKeyNMOISNKLZOVNMA-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.68
Rot. Bonds3

About 2-(3-ethyl-1,3-benzothiazol-2-ylidene)-5-(4-hydroxy-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-ylidene)pent-3-enenitrile

2-(3-ethyl-1,3-benzothiazol-2-ylidene)-5-(4-hydroxy-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-ylidene)pent-3-enenitrile (PubChem CID 123532083) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-(3-ethyl-1,3-benzothiazol-2-ylidene)-5-(4-hydroxy-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-ylidene)pent-3-enenitrile.

Molecular Properties

Compound Name2-(3-ethyl-1,3-benzothiazol-2-ylidene)-5-(4-hydroxy-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-ylidene)pent-3-enenitrile
PubChem CID123532083
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name2-(3-ethyl-1,3-benzothiazol-2-ylidene)-5-(4-hydroxy-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-ylidene)pent-3-enenitrile
SMILESCCN1C(=C(C#N)C=CC=C2C(=O)N(C)C(=O)N(C)C2O)Sc2ccccc21
InChIInChI=1S/C20H20N4O3S/c1-4-24-15-10-5-6-11-16(15)28-19(24)13(12-21)8-7-9-14-17(25)22(2)20(27)23(3)18(14)26/h5-11,17,25H,4H2,1-3H3
InChIKeyNMOISNKLZOVNMA-UHFFFAOYSA-N
XLogP2.68
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-fluoro-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)pent-3-enenitrile
CID 123834309
1,3-diethyl-5-[4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enylidene]-6-hydroxy-2-sulfanylidene-1,3-diazinan-4-one
CID 76688211
methyl 2-cyano-4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enoate
CID 76662087
2-cyano-3-(10-ethylphenothiazin-3-yl)prop-2-enamide
CID 157467296
1-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-phenylpropan-2-one
CID 54284151
2-[(2E,6E)-2,6-bis[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexylidene]propanedinitrile
CID 44669355
(5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2259982
(5E)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6989535
2-(1,3-benzothiazol-2-yl)-4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enenitrile
CID 76662121
N-[2,4-bis[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3-hydroxycyclobutyl]-1,1,1-trifluoro-N-methoxymethanesulfonamide
CID 130346633
4-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylbut-2-enal
CID 793059
2-[2-[2-[2-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)-3-[2-[3-(2-sulfoethyl)-1,3-benzothiazol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-1,3-benzothiazol-3-yl]ethanesulfonic acid
CID 54436821

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-1,3-benzothiazol-2-ylidene)-5-(4-hydroxy-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-ylidene)pent-3-enenitrile?
The IUPAC name of 2-(3-ethyl-1,3-benzothiazol-2-ylidene)-5-(4-hydroxy-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-ylidene)pent-3-enenitrile (CID 123532083) is 2-(3-ethyl-1,3-benzothiazol-2-ylidene)-5-(4-hydroxy-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-ylidene)pent-3-enenitrile.
What is the SMILES notation for 2-(3-ethyl-1,3-benzothiazol-2-ylidene)-5-(4-hydroxy-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-ylidene)pent-3-enenitrile?
The canonical SMILES for 2-(3-ethyl-1,3-benzothiazol-2-ylidene)-5-(4-hydroxy-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-ylidene)pent-3-enenitrile is CCN1C(=C(C#N)C=CC=C2C(=O)N(C)C(=O)N(C)C2O)Sc2ccccc21.
What is the InChIKey of 2-(3-ethyl-1,3-benzothiazol-2-ylidene)-5-(4-hydroxy-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-ylidene)pent-3-enenitrile?
The InChIKey is NMOISNKLZOVNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-4-24-15-10-5-6-11-16(15)28-19(24)13(12-21)8-7-9-14-17(25)22(2)20(27)23(3)18(14)26/h5-11,17,25H,4H2,1-3H3.
What are the key properties of 2-(3-ethyl-1,3-benzothiazol-2-ylidene)-5-(4-hydroxy-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-ylidene)pent-3-enenitrile?
2-(3-ethyl-1,3-benzothiazol-2-ylidene)-5-(4-hydroxy-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-ylidene)pent-3-enenitrile has a molecular weight of 396.47 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-1,3-benzothiazol-2-ylidene)-5-(4-hydroxy-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-ylidene)pent-3-enenitrile is sourced from PubChem (CID 123532083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).