N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide

C25H20N2O3S — CID 43946505

IUPACN-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide
SMILESC#CCn1/c(=N/C(=O)c2ccccc2Oc2ccccc2)sc2cccc(OCC)c21
InChIInChI=1S/C25H20N2O3S/c1-3-17-27-23-21(29-4-2)15-10-16-22(23)31-25(27)26-24(28)19-13-8-9-14-20(19)30-18-11-6-5-7-12-18/h1,5-16H,4,17H2,2H3/b26-25-
InChIKeyWYUIHFZLGFIHPO-QPLCGJKRSA-N
MW428.51 g/mol
LogP5.27
Rot. Bonds6

About N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide

N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide (PubChem CID 43946505) has the molecular formula C25H20N2O3S and a molecular weight of 428.51 g/mol. Its IUPAC name is N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide.

Molecular Properties

Compound NameN-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide
PubChem CID43946505
Molecular FormulaC25H20N2O3S
Molecular Weight428.51 g/mol
Exact Mass428.12
IUPAC NameN-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide
SMILESC#CCn1/c(=N/C(=O)c2ccccc2Oc2ccccc2)sc2cccc(OCC)c21
InChIInChI=1S/C25H20N2O3S/c1-3-17-27-23-21(29-4-2)15-10-16-22(23)31-25(27)26-24(28)19-13-8-9-14-20(19)30-18-11-6-5-7-12-18/h1,5-16H,4,17H2,2H3/b26-25-
InChIKeyWYUIHFZLGFIHPO-QPLCGJKRSA-N
XLogP5.27
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.51
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide
CID 7152857
4-benzyl-N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43946342
N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide
CID 4192621
N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pentanamide
CID 2151421
3-bromo-N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885767
N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide
CID 4195493
4-(dipropylsulfamoyl)-N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885835
2-iodo-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40886135
N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide
CID 4146166
N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
CID 2151357
2-phenoxy-N-(3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43983436
2-phenoxy-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 41007392

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide?
The IUPAC name of N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide (CID 43946505) is N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide.
What is the SMILES notation for N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide?
The canonical SMILES for N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide is C#CCn1/c(=N/C(=O)c2ccccc2Oc2ccccc2)sc2cccc(OCC)c21.
What is the InChIKey of N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide?
The InChIKey is WYUIHFZLGFIHPO-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H20N2O3S/c1-3-17-27-23-21(29-4-2)15-10-16-22(23)31-25(27)26-24(28)19-13-8-9-14-20(19)30-18-11-6-5-7-12-18/h1,5-16H,4,17H2,2H3/b26-25-.
What are the key properties of N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide?
N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide has a molecular weight of 428.51 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide is sourced from PubChem (CID 43946505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).